GENERAL INFO

Title: /Electronic_spectra cam_uv_opt_w
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5310
Program: Orca 5.0.4 - RELEASE
Author: Martins, Frederico
Formula: C20H48N4P4W
Calculation type: Single point
Method: TDDFT ( CAM-B3LYP )

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 P17 1.875213
C1 C4 1.530219
C1 H3 1.102353
C1 H2 1.101133
C4 P16 1.887505
C4 H6 1.100531
C4 H5 1.098903
C7 P18 1.872730
C7 C10 1.531009
C7 H9 1.102155
C7 H8 1.100593
C10 P19 1.881273
C10 H11 1.101376
C10 H12 1.100646
N13 W15 1.998128
N13 N14 1.145747
W15 P19 2.452291
W15 P16 2.450741
W15 P18 2.448715
W15 P17 2.433729
W15 N76 2.006996
P16 C62 1.861764
P16 C69 1.858404
P17 C55 1.865979
P17 C48 1.860207
P18 C27 1.860070
P18 C20 1.856584
P19 C41 1.861757
P19 C34 1.858014
C20 C23 1.528931
C20 H22 1.103258
C20 H21 1.101758
C23 H26 1.100387
C23 H25 1.098969
C23 H24 1.096886
C27 C30 1.529260
C27 H29 1.102607
C27 H28 1.100616
C30 H33 1.100544
C30 H32 1.099384
C30 H31 1.096570
C34 C37 1.530667
C34 H36 1.102133
C34 H35 1.099894
C37 H40 1.100523
C37 H39 1.099217
C37 H38 1.099130
C41 C44 1.530400
C41 H42 1.101869
C41 H43 1.100608
C44 H47 1.100427
C44 H45 1.099335
C44 H46 1.096137
C48 C51 1.527277
C48 H50 1.103691
C48 H49 1.102658
C51 H54 1.100293
C51 H53 1.099416
C51 H52 1.096490
C55 C58 1.531705
C55 H56 1.102186
C55 H57 1.100887
C58 H61 1.100259
C58 H59 1.099471
C58 H60 1.096451
C62 C65 1.531015
C62 H63 1.101935
C62 H64 1.100843
C65 H68 1.100335
C65 H66 1.099818
C65 H67 1.095983
C69 C72 1.530891
C69 H71 1.101326
C69 H70 1.100291
C72 H75 1.100623
C72 H74 1.099248
C72 H73 1.098930
N76 N77 1.144780

Solvation input

CPCM Dielectric -0.00761406Eh

Parameters:
Epsilon 2.2800
Refrac 1.5010
Epsilon function type CPCM

Radii (Å):
C 2.0400
H 1.3200
N 1.8600
W 2.4000
P 2.1600

Total SCF energy

Value Units
Total Energy -2442.52519510 Eh
Nuclear Repulsion 4594.28261911 Eh
Electronic Energy -7036.80781421 Eh
One Electron Energy -12527.27350713 Eh
Two Electron Energy 5490.46569292 Eh
Potential Energy -4832.49842435 Eh
Kinetic Energy 2389.97322925 Eh
Virial Ratio 2.02198852

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.25722 5.48278 0.22556
y 3.92788 -3.82052 0.10736
z 1.56566 -1.44967 0.11599
μ [Debye] 0.70007

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 -89.762419 0.00 0 0.0000
1 singlet -89.680146 2.24 18057 553.811 2.66E-04 5.02E-02 4.80E-02 5.49E-03 6.97E-02
2 singlet -89.672409 2.45 19755 506.207 3.47E-03 1.47E-01 1.90E-01 1.17E-02 2.40E-01
3 singlet -89.669441 2.53 20406 490.048 7.77E-04 7.96E-02 7.68E-02 1.68E-02 1.11E-01
4 singlet -89.664089 2.68 21581 463.376 9.77E-04 6.04E-02 -3.49E-02 -1.00E-01 1.22E-01
5 singlet -89.661076 2.76 22242 449.601 2.80E-03 -1.20E-01 8.57E-02 1.39E-01 2.03E-01
6 singlet -89.627917 3.66 29520 338.759 5.58E-03 -2.10E-01 -1.24E-01 -4.91E-02 2.49E-01
7 singlet -89.624656 3.75 30235 330.741 5.67E-02 3.58E-01 -4.27E-01 5.53E-01 7.85E-01
8 singlet -89.611756 4.10 33067 302.422 7.18E-02 5.47E-01 -3.70E-01 -5.26E-01 8.45E-01
9 singlet -89.607502 4.22 34000 294.117 1.34E-03 -9.86E-02 3.97E-02 -4.17E-02 1.14E-01
10 singlet -89.597905 4.48 36107 276.960 7.33E-04 -2.06E-02 3.39E-02 -7.14E-02 8.17E-02
11 singlet -89.593812 4.59 37005 270.237 2.61E-02 1.24E-01 1.61E-01 -4.37E-01 4.82E-01
12 singlet -89.591892 4.64 37426 267.194 8.88E-03 1.68E-01 1.81E-01 1.29E-01 2.79E-01
13 singlet -89.590326 4.68 37770 264.763 2.60E-03 4.77E-02 5.47E-02 -1.31E-01 1.50E-01
14 singlet -89.589627 4.70 37923 263.692 2.05E-02 1.84E-01 -3.57E-01 1.25E-01 4.21E-01
15 singlet -89.587599 4.76 38369 260.633 1.14E-02 -2.24E-01 -2.00E-01 -8.37E-02 3.13E-01
16 singlet -89.584293 4.85 39094 255.796 2.14E-01 -1.01E-01 -2.03E-02 -1.33 1.34
17 singlet -89.582674 4.89 39449 253.491 4.25E-01 1.08 1.51 2.77E-01 1.88
18 singlet -89.579776 4.97 40085 249.470 4.98E-02 -3.18E-01 4.53E-01 -3.18E-01 6.39E-01
19 singlet -89.579728 4.97 40096 249.404 2.27E-01 7.32E-01 1.14 1.29E-01 1.36
20 singlet -89.579037 4.99 40248 248.465 2.13E-01 -1.27 -2.27E-01 2.64E-01 1.32
21 singlet -89.577998 5.02 40476 247.064 1.85E-01 9.21E-01 -6.61E-01 -4.75E-01 1.22
22 singlet -89.575991 5.07 40916 244.405 3.12E-02 -3.32E-01 -2.74E-01 -2.55E-01 5.01E-01
23 singlet -89.575653 5.08 40990 243.962 2.68E-01 1.14 9.10E-01 -1.24E-01 1.46
24 singlet -89.573637 5.14 41433 241.357 2.25E-01 -3.83E-01 -1.19 -4.71E-01 1.33
25 singlet -89.570754 5.22 42065 237.727 4.29E-03 1.27E-01 1.29E-01 2.13E-02 1.83E-01
26 singlet -89.568610 5.27 42536 235.097 8.20E-02 2.23E-02 7.86E-01 1.28E-01 7.96E-01
27 singlet -89.567723 5.30 42731 234.026 2.70E-03 3.46E-02 -5.42E-02 -1.29E-01 1.44E-01
28 singlet -89.565976 5.35 43114 231.945 6.27E-02 -1.62E-01 2.97E-01 6.03E-01 6.92E-01
29 singlet -89.565784 5.35 43156 231.718 9.59E-02 -7.35E-01 -4.22E-01 1.15E-01 8.55E-01
30 singlet -89.564872 5.38 43356 230.649 3.38E-02 -4.69E-01 -1.78E-01 6.71E-02 5.06E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.24Osc. strength : 2.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 3.1
134a -5.1029 135a 0.4971 37.04
134a -5.1029 136a 0.5838 58.52

2 singlet∆E (eV): 2.45Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 29.14
132a -5.3750 136a 0.5838 19.13
134a -5.1029 135a 0.4971 24.21
134a -5.1029 136a 0.5838 26.24

3 singlet∆E (eV): 2.53Osc. strength : 7.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 52.21
132a -5.3750 136a 0.5838 42.07
134a -5.1029 135a 0.4971 4.66

4 singlet∆E (eV): 2.68Osc. strength : 9.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 135a 0.4971 98.39

5 singlet∆E (eV): 2.76Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 136a 0.5838 98.33

6 singlet∆E (eV): 3.66Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 137a 1.5079 85.3
133a -5.2347 138a 1.8248 1.01
133a -5.2347 139a 1.8851 4.44
133a -5.2347 141a 2.1970 1.12
134a -5.1029 137a 1.5079 3.35

7 singlet∆E (eV): 3.75Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 137a 1.5079 3.53
134a -5.1029 137a 1.5079 83.66
134a -5.1029 138a 1.8248 1.27
134a -5.1029 139a 1.8851 3.97
134a -5.1029 141a 2.1970 1.22

8 singlet∆E (eV): 4.10Osc. strength : 7.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 137a 1.5079 81.71
132a -5.3750 138a 1.8248 1.03
132a -5.3750 139a 1.8851 3.77
133a -5.2347 138a 1.8248 2.43
133a -5.2347 146a 2.5533 1.87

9 singlet∆E (eV): 4.22Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
131a -7.7767 136a 0.5838 1.53
132a -5.3750 152a 3.1834 1.05
134a -5.1029 138a 1.8248 5.47
134a -5.1029 139a 1.8851 1.23
134a -5.1029 140a 1.9809 1.88
134a -5.1029 141a 2.1970 8.4
134a -5.1029 142a 2.2855 1.14
134a -5.1029 144a 2.3719 37.55
134a -5.1029 145a 2.4460 4.67
134a -5.1029 146a 2.5533 8.7

10 singlet∆E (eV): 4.48Osc. strength : 7.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
131a -7.7767 135a 0.4971 1.16
132a -5.3750 138a 1.8248 2.52
132a -5.3750 141a 2.1970 3.64
132a -5.3750 144a 2.3719 16.37
132a -5.3750 145a 2.4460 2.13
132a -5.3750 146a 2.5533 4.03
132a -5.3750 148a 2.8051 2.77
132a -5.3750 151a 3.1292 1.06
132a -5.3750 156a 3.4944 2.22
134a -5.1029 140a 1.9809 8.71

11 singlet∆E (eV): 4.59Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 138a 1.8248 8.37
133a -5.2347 139a 1.8851 1.56
133a -5.2347 140a 1.9809 7.3
133a -5.2347 141a 2.1970 7.14
133a -5.2347 143a 2.3336 2.61
133a -5.2347 144a 2.3719 41.09
133a -5.2347 145a 2.4460 2.08
133a -5.2347 146a 2.5533 4.29
133a -5.2347 148a 2.8051 6.56
133a -5.2347 151a 3.1292 2.27

12 singlet∆E (eV): 4.64Osc. strength : 8.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 140a 1.9809 3.08
132a -5.3750 143a 2.3336 3.45
132a -5.3750 144a 2.3719 4.86
132a -5.3750 145a 2.4460 1.29
132a -5.3750 146a 2.5533 1.83
132a -5.3750 152a 3.1834 9.78
132a -5.3750 153a 3.2427 1.89
134a -5.1029 138a 1.8248 29.05
134a -5.1029 140a 1.9809 6.41
134a -5.1029 143a 2.3336 8.26

13 singlet∆E (eV): 4.68Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 140a 1.9809 9.34
132a -5.3750 141a 2.1970 2.47
132a -5.3750 143a 2.3336 11.65
132a -5.3750 144a 2.3719 3.28
132a -5.3750 145a 2.4460 5.73
132a -5.3750 146a 2.5533 4.7
132a -5.3750 152a 3.1834 17.52
132a -5.3750 153a 3.2427 6.33
134a -5.1029 138a 1.8248 12.23
134a -5.1029 141a 2.1970 2.24

14 singlet∆E (eV): 4.70Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 140a 1.9809 14.66
133a -5.2347 141a 2.1970 7.98
133a -5.2347 143a 2.3336 13.24
133a -5.2347 145a 2.4460 10.84
133a -5.2347 146a 2.5533 12.63
133a -5.2347 152a 3.1834 20.32
133a -5.2347 153a 3.2427 9.18

15 singlet∆E (eV): 4.76Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 138a 1.8248 1.34
132a -5.3750 146a 2.5533 1.54
134a -5.1029 138a 1.8248 10
134a -5.1029 140a 1.9809 40.11
134a -5.1029 141a 2.1970 1.74
134a -5.1029 144a 2.3719 1.71
134a -5.1029 145a 2.4460 1.34
134a -5.1029 146a 2.5533 2.43
134a -5.1029 147a 2.6294 15.42
134a -5.1029 148a 2.8051 9.54

16 singlet∆E (eV): 4.85Osc. strength : 2.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 137a 1.5079 2.06
133a -5.2347 138a 1.8248 39.66
133a -5.2347 139a 1.8851 2.2
133a -5.2347 140a 1.9809 5.03
133a -5.2347 141a 2.1970 4.52
133a -5.2347 143a 2.3336 2.1
133a -5.2347 144a 2.3719 5.04
133a -5.2347 146a 2.5533 2.96
133a -5.2347 147a 2.6294 8.3
133a -5.2347 151a 3.1292 4.07

17 singlet∆E (eV): 4.89Osc. strength : 4.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 4.62
132a -5.3750 136a 0.5838 12.83
132a -5.3750 138a 1.8248 25.89
132a -5.3750 139a 1.8851 1.38
132a -5.3750 141a 2.1970 2.12
132a -5.3750 143a 2.3336 3.88
132a -5.3750 146a 2.5533 8.23
132a -5.3750 148a 2.8051 1.85
132a -5.3750 151a 3.1292 2.35
132a -5.3750 158a 3.6095 1.43

18 singlet∆E (eV): 4.97Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 138a 1.8248 2.29
133a -5.2347 140a 1.9809 5
133a -5.2347 141a 2.1970 7.19
133a -5.2347 142a 2.2855 15.82
133a -5.2347 143a 2.3336 1.65
133a -5.2347 144a 2.3719 2.79
133a -5.2347 146a 2.5533 1.91
133a -5.2347 147a 2.6294 5.52
133a -5.2347 149a 2.9302 2.77
133a -5.2347 150a 3.0068 8.95

19 singlet∆E (eV): 4.97Osc. strength : 2.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 1.84
132a -5.3750 136a 0.5838 4.32
132a -5.3750 138a 1.8248 17.46
132a -5.3750 140a 1.9809 4.89
132a -5.3750 143a 2.3336 3.4
132a -5.3750 146a 2.5533 1.88
132a -5.3750 147a 2.6294 9.51
132a -5.3750 151a 3.1292 2.1
132a -5.3750 152a 3.1834 1.34
133a -5.2347 139a 1.8851 1.27

20 singlet∆E (eV): 4.99Osc. strength : 2.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 1.15
132a -5.3750 136a 0.5838 2.71
132a -5.3750 140a 1.9809 11.74
132a -5.3750 147a 2.6294 8.14
132a -5.3750 148a 2.8051 2.36
133a -5.2347 138a 1.8248 4.63
133a -5.2347 140a 1.9809 15.37
133a -5.2347 145a 2.4460 1.94
133a -5.2347 147a 2.6294 2.83
133a -5.2347 148a 2.8051 2.7

21 singlet∆E (eV): 5.02Osc. strength : 1.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 137a 1.5079 1.82
132a -5.3750 140a 1.9809 1.22
132a -5.3750 147a 2.6294 1.4
133a -5.2347 138a 1.8248 8.32
133a -5.2347 140a 1.9809 16.53
133a -5.2347 143a 2.3336 1.18
133a -5.2347 145a 2.4460 2.14
133a -5.2347 147a 2.6294 1.86
133a -5.2347 148a 2.8051 2.6
133a -5.2347 152a 3.1834 1.43

22 singlet∆E (eV): 5.07Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 138a 1.8248 1.66
132a -5.3750 140a 1.9809 4.7
132a -5.3750 147a 2.6294 1.44
133a -5.2347 137a 1.5079 3.45
133a -5.2347 139a 1.8851 70.35
133a -5.2347 141a 2.1970 1.41
133a -5.2347 147a 2.6294 1.47
133a -5.2347 150a 3.0068 1.53
134a -5.1029 139a 1.8851 2.33

23 singlet∆E (eV): 5.08Osc. strength : 2.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 1.67
132a -5.3750 136a 0.5838 4.21
132a -5.3750 138a 1.8248 6.63
132a -5.3750 140a 1.9809 20.58
132a -5.3750 144a 2.3719 3.39
132a -5.3750 147a 2.6294 6.57
132a -5.3750 148a 2.8051 3.66
133a -5.2347 138a 1.8248 1.89
133a -5.2347 139a 1.8851 9.17
133a -5.2347 140a 1.9809 2.12

24 singlet∆E (eV): 5.14Osc. strength : 2.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 1.37
132a -5.3750 136a 0.5838 3.35
132a -5.3750 138a 1.8248 3.91
132a -5.3750 140a 1.9809 2.8
133a -5.2347 139a 1.8851 1.38
133a -5.2347 144a 2.3719 1.22
133a -5.2347 147a 2.6294 1.28
134a -5.1029 135a 0.4971 2.67
134a -5.1029 136a 0.5838 1.01
134a -5.1029 137a 1.5079 1.03

25 singlet∆E (eV): 5.22Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 139a 1.8851 16.92
132a -5.3750 141a 2.1970 2.34
132a -5.3750 144a 2.3719 2.9
133a -5.2347 138a 1.8248 1.45
133a -5.2347 143a 2.3336 1.84
134a -5.1029 138a 1.8248 17.4
134a -5.1029 141a 2.1970 10.15
134a -5.1029 142a 2.2855 4.1
134a -5.1029 143a 2.3336 16.11
134a -5.1029 144a 2.3719 5.08

26 singlet∆E (eV): 5.27Osc. strength : 8.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 137a 1.5079 4.04
132a -5.3750 139a 1.8851 60.12
134a -5.1029 138a 1.8248 2.1
134a -5.1029 141a 2.1970 4.75
134a -5.1029 142a 2.2855 3.93
134a -5.1029 146a 2.5533 4.7
134a -5.1029 149a 2.9302 1.99
134a -5.1029 150a 3.0068 2.14

27 singlet∆E (eV): 5.30Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 139a 1.8851 1.61
132a -5.3750 141a 2.1970 2.5
133a -5.2347 137a 1.5079 1.23
133a -5.2347 138a 1.8248 15.5
133a -5.2347 141a 2.1970 7.25
133a -5.2347 142a 2.2855 1.02
133a -5.2347 143a 2.3336 10.44
133a -5.2347 144a 2.3719 1.74
133a -5.2347 146a 2.5533 11.11
133a -5.2347 152a 3.1834 2.19

28 singlet∆E (eV): 5.35Osc. strength : 6.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 139a 1.8851 7.04
132a -5.3750 141a 2.1970 8.07
132a -5.3750 142a 2.2855 1.98
133a -5.2347 138a 1.8248 1.86
133a -5.2347 140a 1.9809 2.7
133a -5.2347 142a 2.2855 2.07
133a -5.2347 143a 2.3336 17.93
133a -5.2347 146a 2.5533 2.8
133a -5.2347 152a 3.1834 1.35
134a -5.1029 141a 2.1970 7.74

29 singlet∆E (eV): 5.35Osc. strength : 9.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 136a 0.5838 1.38
132a -5.3750 140a 1.9809 2.1
132a -5.3750 142a 2.2855 4.95
132a -5.3750 143a 2.3336 2.62
132a -5.3750 144a 2.3719 2.24
132a -5.3750 145a 2.4460 1.58
133a -5.2347 140a 1.9809 1.52
133a -5.2347 141a 2.1970 19.79
133a -5.2347 143a 2.3336 4.17
133a -5.2347 144a 2.3719 2.34

30 singlet∆E (eV): 5.38Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 141a 2.1970 20.73
132a -5.3750 142a 2.2855 7.94
132a -5.3750 143a 2.3336 2.31
132a -5.3750 150a 3.0068 1.7
132a -5.3750 155a 3.3776 1.41
132a -5.3750 161a 3.8195 2.76
132a -5.3750 168a 4.3331 1.7
133a -5.2347 138a 1.8248 1.32
133a -5.2347 140a 1.9809 1.71
133a -5.2347 143a 2.3336 2.48

TRIPLET

1 triplet∆E (eV): 1.83Osc. strength : 2.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 1.74
132a -5.3750 136a 0.5838 2.1
134a -5.1029 135a 0.4971 77.4
134a -5.1029 136a 0.5838 16.71

2 triplet∆E (eV): 2.05Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 7.24
132a -5.3750 136a 0.5838 3.67
134a -5.1029 135a 0.4971 14.9
134a -5.1029 136a 0.5838 72.3

3 triplet∆E (eV): 2.24Osc. strength : 7.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 43.06
132a -5.3750 136a 0.5838 50.56
134a -5.1029 135a 0.4971 3.97

4 triplet∆E (eV): 2.42Osc. strength : 9.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 135a 0.4971 46.22
132a -5.3750 136a 0.5838 41.61
134a -5.1029 135a 0.4971 1.82
134a -5.1029 136a 0.5838 9.07

5 triplet∆E (eV): 2.64Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 135a 0.4971 98.88

6 triplet∆E (eV): 2.72Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 136a 0.5838 98.83

7 triplet∆E (eV): 3.52Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 137a 1.5079 85.77
133a -5.2347 138a 1.8248 1.01
133a -5.2347 139a 1.8851 4.61
133a -5.2347 141a 2.1970 1.24
134a -5.1029 137a 1.5079 2.13

8 triplet∆E (eV): 3.57Osc. strength : 7.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 137a 1.5079 2.06
134a -5.1029 137a 1.5079 85.53
134a -5.1029 138a 1.8248 1.33
134a -5.1029 139a 1.8851 4.15
134a -5.1029 141a 2.1970 1.54

9 triplet∆E (eV): 3.76Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 137a 1.5079 79.26
132a -5.3750 138a 1.8248 1.56
132a -5.3750 139a 1.8851 3.72
132a -5.3750 141a 2.1970 2.47
132a -5.3750 153a 3.2427 1.06
134a -5.1029 152a 3.1834 2.15

10 triplet∆E (eV): 3.86Osc. strength : 7.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
131a -7.7767 135a 0.4971 2.73
132a -5.3750 137a 1.5079 6.99
132a -5.3750 144a 2.3719 2.82
134a -5.1029 140a 1.9809 4.78
134a -5.1029 143a 2.3336 8.02
134a -5.1029 144a 2.3719 11.14
134a -5.1029 145a 2.4460 3.04
134a -5.1029 146a 2.5533 4.09
134a -5.1029 147a 2.6294 1.6
134a -5.1029 151a 3.1292 2.27

11 triplet∆E (eV): 4.00Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
131a -7.7767 136a 0.5838 2.69
132a -5.3750 152a 3.1834 2.84
134a -5.1029 137a 1.5079 1.17
134a -5.1029 138a 1.8248 3.08
134a -5.1029 141a 2.1970 8.72
134a -5.1029 142a 2.2855 1.25
134a -5.1029 144a 2.3719 26.39
134a -5.1029 145a 2.4460 7.4
134a -5.1029 146a 2.5533 10.32
134a -5.1029 148a 2.8051 6.54

12 triplet∆E (eV): 4.19Osc. strength : 8.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -8.1958 135a 0.4971 1.14
130a -8.1958 136a 0.5838 1.74
132a -5.3750 137a 1.5079 1.32
132a -5.3750 138a 1.8248 2.44
132a -5.3750 139a 1.8851 1
132a -5.3750 140a 1.9809 1.07
132a -5.3750 141a 2.1970 6.39
132a -5.3750 144a 2.3719 31.71
132a -5.3750 145a 2.4460 4.46
132a -5.3750 146a 2.5533 6.15

13 triplet∆E (eV): 4.38Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 138a 1.8248 24.31
133a -5.2347 140a 1.9809 16.47
133a -5.2347 143a 2.3336 18.71
133a -5.2347 144a 2.3719 12.29
133a -5.2347 146a 2.5533 6.34
133a -5.2347 147a 2.6294 5.85
133a -5.2347 148a 2.8051 2.55
133a -5.2347 151a 3.1292 1.52
133a -5.2347 152a 3.1834 1.26
133a -5.2347 153a 3.2427 2.48

14 triplet∆E (eV): 4.48Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -8.1958 135a 0.4971 1.84
130a -8.1958 136a 0.5838 1.08
132a -5.3750 140a 1.9809 6.92
132a -5.3750 141a 2.1970 2.22
132a -5.3750 143a 2.3336 10.49
132a -5.3750 144a 2.3719 4.51
132a -5.3750 145a 2.4460 6.62
132a -5.3750 146a 2.5533 7.85
132a -5.3750 152a 3.1834 28.4
132a -5.3750 153a 3.2427 8.44

15 triplet∆E (eV): 4.49Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 138a 1.8248 10.64
133a -5.2347 140a 1.9809 20.46
133a -5.2347 141a 2.1970 3.23
133a -5.2347 142a 2.2855 1.08
133a -5.2347 143a 2.3336 1.43
133a -5.2347 144a 2.3719 9.54
133a -5.2347 145a 2.4460 3.36
133a -5.2347 146a 2.5533 16.79
133a -5.2347 147a 2.6294 11.33
133a -5.2347 152a 3.1834 3.03

16 triplet∆E (eV): 4.54Osc. strength : 2.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 138a 1.8248 8.59
133a -5.2347 139a 1.8851 2.17
133a -5.2347 140a 1.9809 3.33
133a -5.2347 141a 2.1970 8.98
133a -5.2347 144a 2.3719 24.03
133a -5.2347 145a 2.4460 1.98
133a -5.2347 146a 2.5533 4.07
133a -5.2347 147a 2.6294 4.46
133a -5.2347 148a 2.8051 5.12
133a -5.2347 149a 2.9302 1.47

17 triplet∆E (eV): 4.61Osc. strength : 4.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 140a 1.9809 2.62
133a -5.2347 141a 2.1970 4.03
133a -5.2347 143a 2.3336 1.29
133a -5.2347 145a 2.4460 3.91
133a -5.2347 146a 2.5533 2.34
133a -5.2347 147a 2.6294 7.97
133a -5.2347 148a 2.8051 4.34
133a -5.2347 152a 3.1834 7.36
133a -5.2347 153a 3.2427 2.68
133a -5.2347 157a 3.5641 2.44

18 triplet∆E (eV): 4.61Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 140a 1.9809 2.28
133a -5.2347 141a 2.1970 7.1
133a -5.2347 143a 2.3336 3.32
133a -5.2347 145a 2.4460 5.96
133a -5.2347 146a 2.5533 1.69
133a -5.2347 147a 2.6294 7.54
133a -5.2347 148a 2.8051 5.18
133a -5.2347 152a 3.1834 8.23
133a -5.2347 153a 3.2427 3.6
133a -5.2347 157a 3.5641 2.69

19 triplet∆E (eV): 4.72Osc. strength : 2.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 140a 1.9809 1.68
133a -5.2347 141a 2.1970 1.16
133a -5.2347 142a 2.2855 7.65
133a -5.2347 143a 2.3336 1.86
133a -5.2347 145a 2.4460 1.83
133a -5.2347 148a 2.8051 1.27
133a -5.2347 150a 3.0068 2.64
133a -5.2347 152a 3.1834 2.62
133a -5.2347 154a 3.3240 1.63
133a -5.2347 155a 3.3776 3

20 triplet∆E (eV): 4.73Osc. strength : 2.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 141a 2.1970 3.48
133a -5.2347 142a 2.2855 8.12
133a -5.2347 143a 2.3336 1.43
133a -5.2347 150a 3.0068 3.26
133a -5.2347 152a 3.1834 1.6
133a -5.2347 154a 3.3240 2.32
133a -5.2347 155a 3.3776 4.87
133a -5.2347 156a 3.4944 1.55
133a -5.2347 158a 3.6095 1.56
133a -5.2347 161a 3.8195 5.47

21 triplet∆E (eV): 4.87Osc. strength : 1.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 138a 1.8248 45.02
132a -5.3750 140a 1.9809 2.03
132a -5.3750 141a 2.1970 2.28
132a -5.3750 143a 2.3336 11.72
132a -5.3750 145a 2.4460 1.94
132a -5.3750 146a 2.5533 10.22
132a -5.3750 147a 2.6294 5.21
132a -5.3750 151a 3.1292 5.13
132a -5.3750 152a 3.1834 1.44
132a -5.3750 153a 3.2427 1.06

22 triplet∆E (eV): 4.92Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
134a -5.1029 139a 1.8851 10.1
134a -5.1029 140a 1.9809 1.45
134a -5.1029 141a 2.1970 10.49
134a -5.1029 142a 2.2855 17.83
134a -5.1029 143a 2.3336 2.38
134a -5.1029 146a 2.5533 1.7
134a -5.1029 147a 2.6294 1.25
134a -5.1029 149a 2.9302 1.67
134a -5.1029 150a 3.0068 4.71
134a -5.1029 152a 3.1834 1.51

23 triplet∆E (eV): 4.99Osc. strength : 2.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 140a 1.9809 9.21
132a -5.3750 147a 2.6294 3.83
132a -5.3750 148a 2.8051 1.78
134a -5.1029 137a 1.5079 3.14
134a -5.1029 139a 1.8851 62.3
134a -5.1029 141a 2.1970 2.79
134a -5.1029 142a 2.2855 1.23
134a -5.1029 150a 3.0068 3.65

24 triplet∆E (eV): 4.99Osc. strength : 2.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 138a 1.8248 2.09
132a -5.3750 140a 1.9809 31.05
132a -5.3750 144a 2.3719 1.63
132a -5.3750 147a 2.6294 15.52
132a -5.3750 148a 2.8051 6.9
132a -5.3750 157a 3.5641 1.77
132a -5.3750 158a 3.6095 1.11
133a -5.2347 141a 2.1970 1.24
133a -5.2347 149a 2.9302 3.25
133a -5.2347 150a 3.0068 1.26

25 triplet∆E (eV): 5.02Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 138a 1.8248 1.45
132a -5.3750 140a 1.9809 5.29
132a -5.3750 147a 2.6294 1.4
132a -5.3750 148a 2.8051 1.38
133a -5.2347 139a 1.8851 17.53
133a -5.2347 140a 1.9809 3.21
133a -5.2347 141a 2.1970 2.63
133a -5.2347 142a 2.2855 1.24
133a -5.2347 143a 2.3336 2.72
133a -5.2347 147a 2.6294 3.04

26 triplet∆E (eV): 5.03Osc. strength : 8.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 138a 1.8248 1.31
133a -5.2347 137a 1.5079 4.11
133a -5.2347 139a 1.8851 61.5
133a -5.2347 141a 2.1970 9.07
133a -5.2347 143a 2.3336 3.25
133a -5.2347 149a 2.9302 2.39
133a -5.2347 157a 3.5641 1.01
133a -5.2347 158a 3.6095 1.51
133a -5.2347 169a 4.3655 1.35

27 triplet∆E (eV): 5.18Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 141a 2.1970 9.27
132a -5.3750 142a 2.2855 9.87
132a -5.3750 143a 2.3336 1.25
132a -5.3750 149a 2.9302 1.06
132a -5.3750 150a 3.0068 3.84
132a -5.3750 152a 3.1834 1.28
132a -5.3750 154a 3.3240 2.31
132a -5.3750 155a 3.3776 3.3
132a -5.3750 156a 3.4944 1.71
132a -5.3750 158a 3.6095 1.2

28 triplet∆E (eV): 5.19Osc. strength : 6.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
133a -5.2347 138a 1.8248 8.67
133a -5.2347 141a 2.1970 2.46
133a -5.2347 143a 2.3336 2.14
133a -5.2347 144a 2.3719 1.17
133a -5.2347 146a 2.5533 3.97
134a -5.1029 137a 1.5079 1.07
134a -5.1029 138a 1.8248 18.23
134a -5.1029 141a 2.1970 20.99
134a -5.1029 142a 2.2855 1.97
134a -5.1029 143a 2.3336 6.62

29 triplet∆E (eV): 5.20Osc. strength : 9.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 139a 1.8851 2.03
132a -5.3750 141a 2.1970 4.2
132a -5.3750 142a 2.2855 6.56
132a -5.3750 150a 3.0068 2.19
132a -5.3750 154a 3.3240 1.18
132a -5.3750 155a 3.3776 1.85
132a -5.3750 161a 3.8195 2.78
132a -5.3750 168a 4.3331 2.72
133a -5.2347 138a 1.8248 16.09
133a -5.2347 141a 2.1970 1.99

30 triplet∆E (eV): 5.24Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
132a -5.3750 137a 1.5079 3.97
132a -5.3750 139a 1.8851 69.06
132a -5.3750 141a 2.1970 1.15
132a -5.3750 150a 3.0068 1.01
133a -5.2347 138a 1.8248 3.53
133a -5.2347 146a 2.5533 1.17
134a -5.1029 138a 1.8248 2.93
134a -5.1029 140a 1.9809 1.05
134a -5.1029 143a 2.3336 5.32

Final results

Total Energy -2442.5251951 Eh
Final Single Point Energy -2442.57000655
CPCM Dielectric -0.00761406 Eh
Nuclear Repulsion 4594.28261911 Eh

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