Title: /2_1 frq_opt_w_al_2cis
Browse item: https://iochem.udg.edu:443/browse/handle/100/5311
Program: Orca 5.0.4 - RELEASE
Author: Martins, Frederico
Formula: C70H64Al2F30N4P4W
Calculation type: Single point Minimum
Method: DFT ( BP86 )

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 -0.02960865Eh

Parameters:

Epsilon 2.4000
Refrac 1.4970
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 -7840.57448895 Eh
Nuclear Repulsion 31895.66458911 Eh
Electronic Energy -39736.23907806 Eh
One Electron Energy -74502.11123071 Eh
Two Electron Energy 34765.87215266 Eh
Potential Energy -15609.49711095 Eh
Kinetic Energy 7768.92262201 Eh
Virial Ratio 2.00922288

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 144.01970 -143.38597 0.63374
y -39.62317 41.60027 1.97710
z -117.12698 127.24006 10.11308
μ [Debye] 26.24152

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -7840.57448895 Eh
CPCM Dielectric -0.02960865 Eh
Nuclear Repulsion 31895.66458911 Eh
Zero point vibrational energy 1.19175441 Eh

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