Title: /Electronic_spectra cam_uv_opt_w_al_2cis
Browse item: https://iochem.udg.edu:443/browse/handle/100/5307
Program: Orca 5.0.4 - RELEASE
Author: Martins, Frederico
Formula: C70H64Al2F30N4P4W
Calculation type: Single point
Method: ( TDDFT )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C66 1.528306
C1 H3 1.099533
C1 H4 1.098031
C1 H2 1.096663
C5 P143 1.856786
C5 C8 1.531772
C5 H7 1.099993
C5 H6 1.099977
C8 P144 1.863305
C8 H10 1.100245
C8 H9 1.099757
C11 P144 1.851117
C11 C14 1.529547
C11 H13 1.099901
C11 H12 1.099746
C14 H16 1.099522
C14 H17 1.099329
C14 H15 1.097785
C18 P144 1.844726
C18 C21 1.527625
C18 H20 1.101446
C18 H19 1.100179
C21 H22 1.097612
C21 H23 1.097568
C21 H24 1.097185
C25 P143 1.845560
C25 C28 1.528121
C25 H26 1.101229
C25 H27 1.097414
C28 H31 1.098899
C28 H29 1.097662
C28 H30 1.097400
C32 P143 1.850564
C32 C35 1.529358
C32 H33 1.100070
C32 H34 1.098641
C35 H37 1.099578
C35 H38 1.098990
C35 H36 1.098799
C39 P141 1.854113
C39 C42 1.529342
C39 H41 1.100736
C39 H40 1.100013
C42 P142 1.856951
C42 H43 1.099754
C42 H44 1.099668
C45 P142 1.851319
C45 C48 1.529438
C45 H46 1.100212
C45 H47 1.100129
C48 H50 1.099757
C48 H51 1.098864
C48 H49 1.097362
C52 P142 1.837521
C52 C55 1.525912
C52 H54 1.099722
C52 H53 1.098233
C55 H56 1.098620
C55 H57 1.097131
C55 H58 1.095607
C59 P141 1.853401
C59 C62 1.528253
C59 H61 1.100895
C59 H60 1.096727
C62 H63 1.099321
C62 H64 1.098947
C62 H65 1.098196
C66 P141 1.863341
C66 H67 1.099857
C66 H68 1.099562
C69 Al139 1.997026
C69 C74 1.391119
C69 C70 1.390382
C70 C71 1.391048
C70 F109 1.365020
C71 C72 1.395318
C71 F110 1.350123
C72 C73 1.394776
C72 F113 1.343678
C73 C74 1.395646
C73 F112 1.346643
C74 F111 1.358266
C75 Al139 1.999256
C75 C80 1.391395
C75 C76 1.389088
C76 C77 1.391747
C76 F114 1.369114
C77 C78 1.395951
C77 F115 1.350305
C78 C79 1.394184
C78 F118 1.343767
C79 C80 1.395028
C79 F117 1.343620
C80 F116 1.357719
C81 Al139 1.997998
C81 C86 1.391520
C81 C82 1.391028
C82 C83 1.391894
C82 F119 1.359723
C83 C84 1.395456
C83 F120 1.346958
C84 C85 1.395397
C84 F123 1.343132
C85 C86 1.395752
C85 F122 1.348237
C86 F121 1.359685
C87 Al140 2.006417
C87 C92 1.390913
C87 C88 1.389775
C88 C89 1.391929
C88 F124 1.364954
C89 C90 1.395118
C89 F125 1.350195
C90 C91 1.395586
C90 F128 1.343447
C91 C92 1.396313
C91 F127 1.347287
C92 F126 1.357130
C93 Al140 1.993917
C93 C94 1.390682
C93 C98 1.390189
C94 C95 1.393566
C94 F129 1.362434
C95 C96 1.396272
C95 F130 1.347144
C96 C97 1.395078
C96 F133 1.342968
C97 C98 1.394196
C97 F132 1.348870
C98 F131 1.356316
C99 Al140 1.992173
C99 C104 1.390500
C99 C100 1.390089
C100 C101 1.391119
C100 F134 1.367054
C101 C102 1.396096
C101 F135 1.350403
C102 C103 1.395010
C102 F138 1.343302
C103 C104 1.395744
C103 F137 1.346108
C104 F136 1.357029
N105 W145 1.920694
N105 N106 1.165106
N106 Al139 1.896417
N107 W145 1.917389
N107 N108 1.164401
N108 Al140 1.884722
P142 W145 2.494026
P143 W145 2.531975
P144 W145 2.484628
C146 C156 1.403154
C146 C148 1.397069
C146 H147 1.092496
C148 C150 1.397108
C148 H149 1.090286
C150 C152 1.397354
C150 H151 1.090533
C152 C154 1.397196
C152 H153 1.090300
C154 C156 1.403834
C154 H155 1.092817
C156 C168 1.507064
C157 C159 1.398858
C157 C166 1.395604
C157 H158 1.090592
C159 C161 1.395538
C159 H160 1.091491
C161 C163 1.404489
C161 H162 1.092719
C163 C172 1.507074
C163 C164 1.401217
C164 C166 1.397941
C164 H165 1.092563
C166 H167 1.089452
C168 H171 1.102071
C168 H170 1.098899
C168 H169 1.098483
C172 H175 1.100863
C172 H174 1.100385
C172 H173 1.098122

Solvation input

CPCM Dielectric -0.03237514Eh

Parameters:

Epsilon 2.2800
Refrac 1.5010
Epsilon function type CPCM

Radii (Å):

C 2.0400
H 1.3200
N 1.8600
F 1.7640
Al 2.2080
P 2.1600
W 2.4000

Total SCF energy

Value Units
Total Energy -7837.91922466 Eh
Nuclear Repulsion 31895.66458911 Eh
Electronic Energy -39733.58381377 Eh
One Electron Energy -74497.61143630 Eh
Two Electron Energy 34764.02762253 Eh
Potential Energy -15602.58052544 Eh
Kinetic Energy 7764.66130079 Eh
Virial Ratio 2.00943479

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 144.01970 -143.36295 0.65676
y -39.62317 41.61232 1.98916
z -117.12698 127.49044 10.36346
μ [Debye] 26.87456

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -288.042307 0.00 0 0.0000
1 singlet -287.962338 2.18 17551 569.768 5.23E-05 1.38E-03 1.57E-02 -2.70E-02 3.13E-02
2 singlet -287.957128 2.32 18695 534.917 6.25E-04 2.39E-02 -1.01E-01 1.01E-02 1.04E-01
3 singlet -287.946441 2.61 21040 475.288 3.79E-03 7.90E-02 -2.28E-01 3.20E-02 2.43E-01
4 singlet -287.930643 3.04 24507 408.045 1.88E-03 2.72E-02 1.44E-01 -6.01E-02 1.59E-01
5 singlet -287.929583 3.07 24740 404.208 1.07E-03 1.60E-02 8.76E-02 7.98E-02 1.19E-01
6 singlet -287.922683 3.26 26254 380.893 1.04E-02 3.07E-02 1.20E-01 3.39E-01 3.62E-01
7 singlet -287.920348 3.32 26767 373.600 1.86E-03 -6.01E-02 -1.34E-01 3.45E-02 1.51E-01
8 singlet -287.915815 3.44 27762 360.213 2.00E-03 -5.79E-03 -2.90E-02 -1.51E-01 1.54E-01
9 singlet -287.911901 3.55 28621 349.401 1.61E-02 3.73E-01 2.05E-01 -6.30E-02 4.30E-01
10 singlet -287.908836 3.63 29293 341.376 1.01E-03 4.17E-02 -5.32E-03 -9.81E-02 1.06E-01
11 singlet -287.865100 4.82 38892 257.123 1.07 1.40 -2.61 5.00E-01 3.00
12 singlet -287.861560 4.92 39669 252.087 1.22E-01 -2.35E-01 -1.37E-01 -9.70E-01 1.00
13 singlet -287.859531 4.97 40115 249.288 6.29E-01 6.05E-01 -1.56 -1.52 2.27
14 singlet -287.854707 5.10 41173 242.877 4.12E-01 -4.22E-01 6.68E-01 -1.63 1.81
15 singlet -287.852644 5.16 41626 240.237 5.48E-02 1.60E-01 -4.23E-01 4.78E-01 6.58E-01
16 singlet -287.851312 5.20 41919 238.560 1.10E-01 -3.34E-01 1.20E-01 -8.60E-01 9.31E-01
17 singlet -287.851077 5.20 41970 238.268 4.85E-02 2.92E-01 -2.04E-01 5.03E-01 6.17E-01
18 singlet -287.850316 5.22 42137 237.323 1.55E-02 -1.30E-01 1.24E-01 2.98E-01 3.48E-01
19 singlet -287.848832 5.26 42463 235.502 1.30E-02 1.30E-01 1.79E-01 -2.28E-01 3.18E-01
20 singlet -287.847923 5.29 42662 234.402 1.28E-02 -2.44E-01 1.28E-01 1.50E-01 3.14E-01
21 singlet -287.847669 5.30 42718 234.095 4.84E-03 1.90E-02 1.80E-01 6.72E-02 1.93E-01
22 singlet -287.847523 5.30 42750 233.920 2.96E-02 -1.48E-01 3.59E-01 -2.77E-01 4.77E-01
23 singlet -287.847079 5.31 42848 233.388 2.08E-02 1.36E-02 -4.87E-02 -3.97E-01 4.00E-01
24 singlet -287.846787 5.32 42912 233.040 2.66E-02 1.64E-01 2.47E-01 3.40E-01 4.51E-01
25 singlet -287.846740 5.32 42922 232.983 3.05E-02 -2.50E-01 3.82E-01 1.59E-01 4.83E-01
26 singlet -287.846454 5.33 42985 232.644 1.39E-02 -1.88E-02 -1.36E-01 2.96E-01 3.26E-01
27 singlet -287.845938 5.34 43098 232.032 2.21E-02 -1.93E-01 2.44E-01 -2.68E-01 4.11E-01
28 singlet -287.845111 5.37 43279 231.059 3.12E-02 -1.00E-01 -4.68E-01 8.94E-02 4.87E-01
29 singlet -287.844955 5.37 43314 230.876 6.54E-03 2.01E-01 -2.24E-02 -9.19E-02 2.23E-01
30 singlet -287.844550 5.38 43402 230.404 4.42E-03 -5.75E-02 1.66E-01 5.01E-02 1.83E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.18Osc. strength : 5.23E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 444a -0.0651 1.27
439a -6.7264 443a -0.2964 1.13
439a -6.7264 444a -0.0651 2.57
440a -6.6889 441a -0.9952 88.12

2 singlet∆E (eV): 2.32Osc. strength : 6.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 441a -0.9952 15.81
439a -6.7264 441a -0.9952 67.56
439a -6.7264 442a -0.3640 1.76
440a -6.6889 443a -0.2964 3.51
440a -6.6889 444a -0.0651 4.33

3 singlet∆E (eV): 2.61Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 441a -0.9952 49.88
438a -6.8575 442a -0.3640 4.87
439a -6.7264 441a -0.9952 5.45
439a -6.7264 442a -0.3640 13.86
440a -6.6889 443a -0.2964 15.14
440a -6.6889 444a -0.0651 1.26
440a -6.6889 446a 0.1412 2.03

4 singlet∆E (eV): 3.04Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 442a -0.3640 40.14
438a -6.8575 443a -0.2964 2.6
438a -6.8575 446a 0.1412 1.77
439a -6.7264 441a -0.9952 1.38
439a -6.7264 442a -0.3640 38.48
439a -6.7264 443a -0.2964 3.11
439a -6.7264 446a 0.1412 1.57
440a -6.6889 443a -0.2964 1.59

5 singlet∆E (eV): 3.07Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 442a -0.3640 2.68
438a -6.8575 443a -0.2964 29.65
438a -6.8575 450a 0.5154 1.43
439a -6.7264 442a -0.3640 4.29
439a -6.7264 443a -0.2964 48.35
439a -6.7264 450a 0.5154 2.36
440a -6.6889 441a -0.9952 1.07

6 singlet∆E (eV): 3.26Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 443a -0.2964 2.08
438a -6.8575 444a -0.0651 11.13
438a -6.8575 446a 0.1412 4.74
439a -6.7264 444a -0.0651 13.38
439a -6.7264 446a 0.1412 3.7
439a -6.7264 448a 0.4038 1.03
440a -6.6889 442a -0.3640 52.03
440a -6.6889 446a 0.1412 1.03

7 singlet∆E (eV): 3.32Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 442a -0.3640 30.98
439a -6.7264 442a -0.3640 19.05
440a -6.6889 443a -0.2964 38.21
440a -6.6889 446a 0.1412 1.86
440a -6.6889 450a 0.5154 1.01

8 singlet∆E (eV): 3.44Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 442a -0.3640 1.07
438a -6.8575 443a -0.2964 34.26
438a -6.8575 444a -0.0651 1.86
438a -6.8575 446a 0.1412 3.37
438a -6.8575 450a 0.5154 1.13
439a -6.7264 443a -0.2964 24.6
439a -6.7264 444a -0.0651 6.91
439a -6.7264 449a 0.4575 1.11
439a -6.7264 450a 0.5154 1.13
440a -6.6889 442a -0.3640 16.06

9 singlet∆E (eV): 3.55Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 441a -0.9952 2.28
438a -6.8575 442a -0.3640 2.26
439a -6.7264 441a -0.9952 5.78
440a -6.6889 443a -0.2964 2.35
440a -6.6889 444a -0.0651 57.47
440a -6.6889 446a 0.1412 13.57
440a -6.6889 448a 0.4038 3.33
440a -6.6889 449a 0.4575 3.24

10 singlet∆E (eV): 3.63Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 444a -0.0651 35.48
438a -6.8575 446a 0.1412 8.83
438a -6.8575 448a 0.4038 2.49
438a -6.8575 449a 0.4575 1.81
439a -6.7264 444a -0.0651 25.34
439a -6.7264 446a 0.1412 7.46
439a -6.7264 448a 0.4038 1.98
439a -6.7264 449a 0.4575 1.02
440a -6.6889 441a -0.9952 5.19

11 singlet∆E (eV): 4.82Osc. strength : 1.07

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 441a -0.9952 13.42
438a -6.8575 442a -0.3640 5.55
439a -6.7264 441a -0.9952 8.11
439a -6.7264 442a -0.3640 10.69
439a -6.7264 444a -0.0651 1.84
439a -6.7264 445a 0.0658 3.54
439a -6.7264 446a 0.1412 5.4
439a -6.7264 448a 0.4038 1.27
440a -6.6889 443a -0.2964 22.73
440a -6.6889 444a -0.0651 6.01

12 singlet∆E (eV): 4.92Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 443a -0.2964 1.69
438a -6.8575 445a 0.0658 1.9
438a -6.8575 446a 0.1412 1.49
439a -6.7264 443a -0.2964 1.81
439a -6.7264 444a -0.0651 7.18
439a -6.7264 445a 0.0658 16.74
439a -6.7264 446a 0.1412 4.11
440a -6.6889 442a -0.3640 3.6
440a -6.6889 445a 0.0658 50.64
440a -6.6889 446a 0.1412 1.39

13 singlet∆E (eV): 4.97Osc. strength : 6.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 441a -0.9952 2.86
438a -6.8575 443a -0.2964 5.3
438a -6.8575 444a -0.0651 3.63
438a -6.8575 445a 0.0658 1.57
438a -6.8575 446a 0.1412 2.16
439a -6.7264 441a -0.9952 1.12
439a -6.7264 443a -0.2964 3.9
439a -6.7264 444a -0.0651 13.17
439a -6.7264 445a 0.0658 8.81
439a -6.7264 446a 0.1412 1.14

14 singlet∆E (eV): 5.10Osc. strength : 4.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
423a -8.8337 441a -0.9952 1.06
438a -6.8575 441a -0.9952 2.72
438a -6.8575 443a -0.2964 2.27
438a -6.8575 444a -0.0651 18.65
438a -6.8575 445a 0.0658 2.92
438a -6.8575 446a 0.1412 9.21
438a -6.8575 449a 0.4575 1.23
439a -6.7264 443a -0.2964 2.04
439a -6.7264 444a -0.0651 3
439a -6.7264 446a 0.1412 4.89

15 singlet∆E (eV): 5.16Osc. strength : 5.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 444a -0.0651 2.27
438a -6.8575 445a 0.0658 17.58
438a -6.8575 446a 0.1412 3.87
439a -6.7264 444a -0.0651 1.82
439a -6.7264 445a 0.0658 36.37
439a -6.7264 446a 0.1412 1.96
439a -6.7264 449a 0.4575 3.48
439a -6.7264 469a 1.5305 2.44
439a -6.7264 470a 1.6527 1.08
440a -6.6889 445a 0.0658 9.53

16 singlet∆E (eV): 5.20Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
423a -8.8337 441a -0.9952 2.74
438a -6.8575 442a -0.3640 1.53
438a -6.8575 443a -0.2964 3.9
438a -6.8575 445a 0.0658 13.53
438a -6.8575 446a 0.1412 14
438a -6.8575 449a 0.4575 1.23
439a -6.7264 444a -0.0651 2.55
439a -6.7264 445a 0.0658 8.64
439a -6.7264 446a 0.1412 22.99
439a -6.7264 449a 0.4575 3.33

17 singlet∆E (eV): 5.20Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
423a -8.8337 441a -0.9952 5.66
438a -6.8575 443a -0.2964 1.37
438a -6.8575 445a 0.0658 2.65
438a -6.8575 446a 0.1412 3.49
438a -6.8575 448a 0.4038 1.32
439a -6.7264 444a -0.0651 1.46
439a -6.7264 446a 0.1412 12.52
440a -6.6889 447a 0.2822 1.15
440a -6.6889 448a 0.4038 9.11
440a -6.6889 449a 0.4575 3.59

18 singlet∆E (eV): 5.22Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 445a 0.0658 1.22
438a -6.8575 446a 0.1412 3.07
438a -6.8575 447a 0.2822 2.94
438a -6.8575 449a 0.4575 1.1
439a -6.7264 446a 0.1412 2.78
439a -6.7264 447a 0.2822 29.89
439a -6.7264 449a 0.4575 1.84
440a -6.6889 444a -0.0651 2.27
440a -6.6889 447a 0.2822 41.1
440a -6.6889 449a 0.4575 1.86

19 singlet∆E (eV): 5.26Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
423a -8.8337 441a -0.9952 2.19
438a -6.8575 445a 0.0658 3.48
438a -6.8575 446a 0.1412 4.29
439a -6.7264 446a 0.1412 1.69
439a -6.7264 447a 0.2822 3.61
439a -6.7264 448a 0.4038 17.43
439a -6.7264 449a 0.4575 4.41
439a -6.7264 467a 1.3017 4.35
439a -6.7264 469a 1.5305 1.6
439a -6.7264 471a 1.7460 2.64

20 singlet∆E (eV): 5.29Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
422a -8.8543 450a 0.5154 2.5
422a -8.8543 453a 0.6928 12.14
422a -8.8543 461a 0.8876 4.2
428a -8.7186 445a 0.0658 1.78
428a -8.7186 448a 0.4038 1.73
429a -8.6806 441a -0.9952 3.27
429a -8.6806 444a -0.0651 1.36
429a -8.6806 445a 0.0658 11.57
429a -8.6806 446a 0.1412 1.69
429a -8.6806 448a 0.4038 10.15

21 singlet∆E (eV): 5.30Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
423a -8.8337 441a -0.9952 7.04
425a -8.7748 441a -0.9952 1.55
425a -8.7748 458a 0.7855 5.6
425a -8.7748 460a 0.8528 1.66
428a -8.7186 458a 0.7855 1.45
428a -8.7186 460a 0.8528 6.87
429a -8.6806 460a 0.8528 1.34
431a -8.5569 442a -0.3640 1.25
431a -8.5569 445a 0.0658 2.08
431a -8.5569 450a 0.5154 2.36

22 singlet∆E (eV): 5.30Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
425a -8.7748 458a 0.7855 7.83
428a -8.7186 460a 0.8528 8.96
429a -8.6806 460a 0.8528 1.63
431a -8.5569 442a -0.3640 1.28
431a -8.5569 445a 0.0658 5.02
431a -8.5569 448a 0.4038 1.54
431a -8.5569 450a 0.5154 1.2
433a -8.4771 441a -0.9952 3.68
433a -8.4771 444a -0.0651 1.58
433a -8.4771 445a 0.0658 13.07

23 singlet∆E (eV): 5.31Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
424a -8.7956 455a 0.7623 6.55
424a -8.7956 456a 0.7716 10
424a -8.7956 457a 0.7831 3.07
424a -8.7956 459a 0.8158 3.47
431a -8.5569 441a -0.9952 2.36
431a -8.5569 442a -0.3640 2.34
431a -8.5569 443a -0.2964 5.47
431a -8.5569 446a 0.1412 7.09
431a -8.5569 447a 0.2822 8.89
431a -8.5569 449a 0.4575 7.69

24 singlet∆E (eV): 5.32Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
421a -8.9552 449a 0.4575 2.48
421a -8.9552 451a 0.5633 8.89
422a -8.8543 441a -0.9952 1.05
423a -8.8337 441a -0.9952 21.27
425a -8.7748 441a -0.9952 2.14
426a -8.7455 441a -0.9952 3.09
427a -8.7344 441a -0.9952 5.52
427a -8.7344 444a -0.0651 10.76
427a -8.7344 446a 0.1412 8.38
427a -8.7344 449a 0.4575 3.89

25 singlet∆E (eV): 5.32Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
421a -8.9552 449a 0.4575 2.82
421a -8.9552 451a 0.5633 8.28
423a -8.8337 441a -0.9952 21.34
425a -8.7748 441a -0.9952 2.85
427a -8.7344 441a -0.9952 5.28
427a -8.7344 444a -0.0651 10.44
427a -8.7344 446a 0.1412 7.89
427a -8.7344 449a 0.4575 3.95
434a -8.4509 445a 0.0658 1.04
439a -6.7264 449a 0.4575 2.04

26 singlet∆E (eV): 5.33Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
423a -8.8337 441a -0.9952 1.67
438a -6.8575 445a 0.0658 13.24
438a -6.8575 446a 0.1412 1.86
438a -6.8575 448a 0.4038 2.89
438a -6.8575 469a 1.5305 1.48
438a -6.8575 470a 1.6527 1.13
438a -6.8575 471a 1.7460 1.53
439a -6.7264 448a 0.4038 4.02
439a -6.7264 449a 0.4575 3.82
439a -6.7264 467a 1.3017 1.67

27 singlet∆E (eV): 5.34Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
425a -8.7748 457a 0.7831 1.06
426a -8.7455 451a 0.5633 1.03
426a -8.7455 455a 0.7623 3.93
426a -8.7455 456a 0.7716 1.88
426a -8.7455 457a 0.7831 9
426a -8.7455 459a 0.8158 4.54
430a -8.5656 442a -0.3640 2.02
430a -8.5656 443a -0.2964 3.83
430a -8.5656 446a 0.1412 1.94
430a -8.5656 447a 0.2822 20.69

28 singlet∆E (eV): 5.37Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
423a -8.8337 441a -0.9952 2.48
438a -6.8575 445a 0.0658 16.44
438a -6.8575 449a 0.4575 2.81
438a -6.8575 467a 1.3017 1.42
438a -6.8575 469a 1.5305 2.72
438a -6.8575 470a 1.6527 1.02
439a -6.7264 445a 0.0658 10.83
439a -6.7264 446a 0.1412 2.28
439a -6.7264 448a 0.4038 1.18
439a -6.7264 449a 0.4575 10.48

29 singlet∆E (eV): 5.37Osc. strength : 6.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
422a -8.8543 461a 0.8876 1.19
429a -8.6806 461a 0.8876 1.69
429a -8.6806 462a 0.9090 1.22
429a -8.6806 464a 1.0398 1.09
435a -8.2607 453a 0.6928 1.15
435a -8.2607 459a 0.8158 2.01
435a -8.2607 461a 0.8876 17.21
435a -8.2607 462a 0.9090 4.78
435a -8.2607 464a 1.0398 4.15
437a -8.1087 445a 0.0658 1.86

30 singlet∆E (eV): 5.38Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
430a -8.5656 447a 0.2822 1.95
430a -8.5656 455a 0.7623 4.2
430a -8.5656 456a 0.7716 3.57
432a -8.5037 455a 0.7623 12.27
432a -8.5037 456a 0.7716 11.46
432a -8.5037 463a 0.9587 1.28
436a -8.2256 447a 0.2822 1.66
436a -8.2256 451a 0.5633 4.96
436a -8.2256 454a 0.7124 43.02

TRIPLET

1 triplet∆E (eV): 1.89Osc. strength : 5.23E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 441a -0.9952 20.53
439a -6.7264 441a -0.9952 66.94
439a -6.7264 442a -0.3640 2.46
440a -6.6889 444a -0.0651 1.46

2 triplet∆E (eV): 1.96Osc. strength : 6.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 444a -0.0651 1.24
439a -6.7264 444a -0.0651 4.58
439a -6.7264 446a 0.1412 1.7
440a -6.6889 441a -0.9952 82.45
440a -6.6889 448a 0.4038 1.09

3 triplet∆E (eV): 2.09Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 443a -0.2964 9.59
439a -6.7264 443a -0.2964 20.98
439a -6.7264 446a 0.1412 2.16
440a -6.6889 442a -0.3640 49.76
440a -6.6889 450a 0.5154 1.09

4 triplet∆E (eV): 2.14Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 441a -0.9952 48.23
438a -6.8575 442a -0.3640 4.7
438a -6.8575 449a 0.4575 1.05
439a -6.7264 441a -0.9952 18.9
439a -6.7264 442a -0.3640 2.18
440a -6.6889 443a -0.2964 12.22
440a -6.6889 444a -0.0651 4.31

5 triplet∆E (eV): 2.22Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 441a -0.9952 18.85
438a -6.8575 442a -0.3640 6.04
439a -6.7264 442a -0.3640 27.63
439a -6.7264 446a 0.1412 1.62
440a -6.6889 443a -0.2964 27.17
440a -6.6889 444a -0.0651 2.23
440a -6.6889 446a 0.1412 4.27

6 triplet∆E (eV): 2.86Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 441a -0.9952 1.53
438a -6.8575 442a -0.3640 48.4
438a -6.8575 443a -0.2964 2.77
438a -6.8575 446a 0.1412 2.22
439a -6.7264 441a -0.9952 1.99
439a -6.7264 442a -0.3640 30.29
439a -6.7264 443a -0.2964 1.26
439a -6.7264 446a 0.1412 1.05
440a -6.6889 443a -0.2964 1.96

7 triplet∆E (eV): 2.90Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 442a -0.3640 1.91
438a -6.8575 443a -0.2964 39.97
438a -6.8575 450a 0.5154 1.96
439a -6.7264 442a -0.3640 2.81
439a -6.7264 443a -0.2964 36.6
439a -6.7264 446a 0.1412 1.58
439a -6.7264 450a 0.5154 1.68
440a -6.6889 441a -0.9952 1.69
440a -6.6889 442a -0.3640 2.29

8 triplet∆E (eV): 3.11Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 444a -0.0651 24.1
438a -6.8575 446a 0.1412 6
438a -6.8575 448a 0.4038 1.49
438a -6.8575 449a 0.4575 1.41
439a -6.7264 444a -0.0651 33.83
439a -6.7264 446a 0.1412 8.63
439a -6.7264 448a 0.4038 2.31
439a -6.7264 449a 0.4575 1.85
440a -6.6889 441a -0.9952 1.17
440a -6.6889 442a -0.3640 3.88

9 triplet∆E (eV): 3.22Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 443a -0.2964 29.16
438a -6.8575 446a 0.1412 2.47
439a -6.7264 443a -0.2964 22.22
440a -6.6889 442a -0.3640 31.42
440a -6.6889 443a -0.2964 1.22

10 triplet∆E (eV): 3.29Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 442a -0.3640 27.53
439a -6.7264 442a -0.3640 21.34
440a -6.6889 443a -0.2964 39.68
440a -6.6889 446a 0.1412 1.57
440a -6.6889 450a 0.5154 1.28

11 triplet∆E (eV): 3.41Osc. strength : 1.07

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 441a -0.9952 4.62
439a -6.7264 441a -0.9952 6.62
439a -6.7264 442a -0.3640 1.85
440a -6.6889 444a -0.0651 55.05
440a -6.6889 446a 0.1412 14.24
440a -6.6889 448a 0.4038 3.44
440a -6.6889 449a 0.4575 3.08

12 triplet∆E (eV): 3.50Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
438a -6.8575 444a -0.0651 36.29
438a -6.8575 446a 0.1412 9.79
438a -6.8575 448a 0.4038 2.64
438a -6.8575 449a 0.4575 1.68
439a -6.7264 443a -0.2964 2.24
439a -6.7264 444a -0.0651 22.21
439a -6.7264 446a 0.1412 4.44
439a -6.7264 448a 0.4038 1.36
439a -6.7264 449a 0.4575 1.35
440a -6.6889 441a -0.9952 7.54

13 triplet∆E (eV): 3.98Osc. strength : 6.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
422a -8.8543 441a -0.9952 1.5
422a -8.8543 444a -0.0651 1.45
422a -8.8543 445a 0.0658 14.58
422a -8.8543 446a 0.1412 2.21
422a -8.8543 448a 0.4038 15.67
422a -8.8543 453a 0.6928 1.78
423a -8.8337 448a 0.4038 1.33
428a -8.7186 453a 0.6928 2.01
429a -8.6806 445a 0.0658 1.14
429a -8.6806 448a 0.4038 2.4

14 triplet∆E (eV): 3.98Osc. strength : 4.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
425a -8.7748 442a -0.3640 2.09
425a -8.7748 443a -0.2964 1.95
425a -8.7748 445a 0.0658 4.1
425a -8.7748 448a 0.4038 1.59
425a -8.7748 450a 0.5154 9.04
425a -8.7748 453a 0.6928 1.76
428a -8.7186 445a 0.0658 9.28
428a -8.7186 448a 0.4038 3.25
428a -8.7186 450a 0.5154 1.46
429a -8.6806 445a 0.0658 1.25

15 triplet∆E (eV): 3.99Osc. strength : 5.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
425a -8.7748 445a 0.0658 8.89
425a -8.7748 448a 0.4038 3.71
428a -8.7186 442a -0.3640 1.44
428a -8.7186 443a -0.2964 2.18
428a -8.7186 445a 0.0658 3.11
428a -8.7186 448a 0.4038 1.18
428a -8.7186 450a 0.5154 12.71
428a -8.7186 453a 0.6928 1.71
429a -8.6806 450a 0.5154 2.15
431a -8.5569 458a 0.7855 4.49

16 triplet∆E (eV): 3.99Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
424a -8.7956 442a -0.3640 2.21
424a -8.7956 443a -0.2964 4.46
424a -8.7956 446a 0.1412 8.87
424a -8.7956 447a 0.2822 12.93
424a -8.7956 449a 0.4575 11.84
431a -8.5569 455a 0.7623 6.43
431a -8.5569 456a 0.7716 9.69
431a -8.5569 457a 0.7831 2.93
431a -8.5569 459a 0.8158 3.4
433a -8.4771 455a 0.7623 3.51

17 triplet∆E (eV): 4.00Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
421a -8.9552 441a -0.9952 3.56
421a -8.9552 444a -0.0651 16.14
421a -8.9552 446a 0.1412 15.6
421a -8.9552 449a 0.4575 8.07
421a -8.9552 451a 0.5633 1.11
426a -8.7455 444a -0.0651 1.18
426a -8.7455 446a 0.1412 1.22
426a -8.7455 449a 0.4575 1.1
427a -8.7344 447a 0.2822 1.51
427a -8.7344 449a 0.4575 6.15

18 triplet∆E (eV): 4.01Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
421a -8.9552 447a 0.2822 1.21
424a -8.7956 447a 0.2822 1.14
425a -8.7748 447a 0.2822 2.88
426a -8.7455 442a -0.3640 1.24
426a -8.7455 443a -0.2964 2.59
426a -8.7455 446a 0.1412 1.59
426a -8.7455 447a 0.2822 23.58
426a -8.7455 449a 0.4575 4.11
426a -8.7455 451a 0.5633 1.88
426a -8.7455 454a 0.7124 1.97

19 triplet∆E (eV): 4.02Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
429a -8.6806 453a 0.6928 1.5
429a -8.6806 461a 0.8876 2.35
435a -8.2607 448a 0.4038 1.69
435a -8.2607 453a 0.6928 5.04
435a -8.2607 461a 0.8876 7.44
435a -8.2607 462a 0.9090 6.81
435a -8.2607 464a 1.0398 4.96
437a -8.1087 453a 0.6928 2.48
437a -8.1087 459a 0.8158 3.33
437a -8.1087 461a 0.8876 30.2

20 triplet∆E (eV): 4.03Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
430a -8.5656 454a 0.7124 7.33
432a -8.5037 447a 0.2822 1.09
432a -8.5037 451a 0.5633 2.66
432a -8.5037 454a 0.7124 23.31
436a -8.2256 455a 0.7623 22.51
436a -8.2256 456a 0.7716 21
436a -8.2256 458a 0.7855 1.13
436a -8.2256 463a 0.9587 2.39

21 triplet∆E (eV): 4.50Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
425a -8.7748 458a 0.7855 3.26
431a -8.5569 442a -0.3640 2.7
431a -8.5569 443a -0.2964 1.73
431a -8.5569 445a 0.0658 10.54
431a -8.5569 448a 0.4038 4.37
431a -8.5569 450a 0.5154 6.65
431a -8.5569 453a 0.6928 1.7
433a -8.4771 442a -0.3640 3.24
433a -8.4771 443a -0.2964 2.81
433a -8.4771 445a 0.0658 11.46

22 triplet∆E (eV): 4.51Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
428a -8.7186 460a 0.8528 3.78
433a -8.4771 441a -0.9952 1.07
433a -8.4771 443a -0.2964 1.01
433a -8.4771 444a -0.0651 1.02
433a -8.4771 445a 0.0658 7.91
433a -8.4771 448a 0.4038 2.79
433a -8.4771 450a 0.5154 5.79
434a -8.4509 441a -0.9952 2.56
434a -8.4509 442a -0.3640 2.32
434a -8.4509 443a -0.2964 4.14

23 triplet∆E (eV): 4.51Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
422a -8.8543 453a 0.6928 1.37
424a -8.7956 456a 0.7716 1.3
428a -8.7186 445a 0.0658 1.19
428a -8.7186 448a 0.4038 1.56
429a -8.6806 441a -0.9952 1.17
429a -8.6806 445a 0.0658 6.68
429a -8.6806 446a 0.1412 1.25
429a -8.6806 448a 0.4038 8.06
431a -8.5569 442a -0.3640 1.84
431a -8.5569 443a -0.2964 3.41

24 triplet∆E (eV): 4.51Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
422a -8.8543 453a 0.6928 1.82
424a -8.7956 456a 0.7716 1
428a -8.7186 445a 0.0658 1.54
428a -8.7186 448a 0.4038 1.92
429a -8.6806 441a -0.9952 1.67
429a -8.6806 444a -0.0651 1.24
429a -8.6806 445a 0.0658 9.1
429a -8.6806 446a 0.1412 1.46
429a -8.6806 448a 0.4038 10.99
429a -8.6806 461a 0.8876 1.15

25 triplet∆E (eV): 4.55Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
426a -8.7455 457a 0.7831 1.88
427a -8.7344 441a -0.9952 1.17
427a -8.7344 444a -0.0651 3.66
427a -8.7344 446a 0.1412 3.2
427a -8.7344 449a 0.4575 2.11
430a -8.5656 442a -0.3640 1.94
430a -8.5656 443a -0.2964 3.9
430a -8.5656 444a -0.0651 1.22
430a -8.5656 446a 0.1412 2.9
430a -8.5656 447a 0.2822 28.96

26 triplet∆E (eV): 4.55Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
421a -8.9552 449a 0.4575 1.24
421a -8.9552 451a 0.5633 3.9
426a -8.7455 444a -0.0651 1.22
426a -8.7455 446a 0.1412 1.13
426a -8.7455 449a 0.4575 1.07
427a -8.7344 441a -0.9952 7.16
427a -8.7344 444a -0.0651 25.62
427a -8.7344 445a 0.0658 1.15
427a -8.7344 446a 0.1412 23.73
427a -8.7344 449a 0.4575 9.88

27 triplet∆E (eV): 4.65Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
435a -8.2607 461a 0.8876 1.72
435a -8.2607 462a 0.9090 4.88
435a -8.2607 464a 1.0398 4.2
437a -8.1087 445a 0.0658 1.74
437a -8.1087 448a 0.4038 4.6
437a -8.1087 450a 0.5154 1.48
437a -8.1087 453a 0.6928 15.63
437a -8.1087 460a 0.8528 1.18
437a -8.1087 461a 0.8876 23.44
437a -8.1087 462a 0.9090 15.84

28 triplet∆E (eV): 4.66Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
430a -8.5656 455a 0.7623 1.78
430a -8.5656 456a 0.7716 1.72
432a -8.5037 454a 0.7124 1.16
432a -8.5037 455a 0.7623 4.09
432a -8.5037 456a 0.7716 3.66
436a -8.2256 447a 0.2822 2.89
436a -8.2256 451a 0.5633 7.76
436a -8.2256 454a 0.7124 62.83
436a -8.2256 455a 0.7623 1.27
436a -8.2256 459a 0.8158 1.08

29 triplet∆E (eV): 4.68Osc. strength : 6.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
422a -8.8543 441a -0.9952 1.48
422a -8.8543 444a -0.0651 1.09
422a -8.8543 445a 0.0658 6.88
422a -8.8543 446a 0.1412 1.24
422a -8.8543 448a 0.4038 8.86
422a -8.8543 461a 0.8876 3.19
428a -8.7186 453a 0.6928 1.83
429a -8.6806 445a 0.0658 3.61
429a -8.6806 448a 0.4038 2.72
429a -8.6806 450a 0.5154 2.56

30 triplet∆E (eV): 4.69Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
425a -8.7748 442a -0.3640 1.99
425a -8.7748 443a -0.2964 1.64
425a -8.7748 445a 0.0658 4.98
425a -8.7748 448a 0.4038 2.19
425a -8.7748 450a 0.5154 6.47
425a -8.7748 453a 0.6928 1.41
428a -8.7186 445a 0.0658 5.1
428a -8.7186 448a 0.4038 2.12
431a -8.5569 458a 0.7855 12.54
433a -8.4771 458a 0.7855 14.34

Final results

Total Energy -7837.91922466 Eh
CPCM Dielectric -0.03237514 Eh
Nuclear Repulsion 31895.66458911 Eh

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