GENERAL INFO

Title: /transeff frq_opt_F_bOTf3_re_0_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4512
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C35H44BF10N2O9P4ReS3
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
Re1 P4 2.477456
Re1 P3 2.474943
Re1 P6 2.467953
Re1 P5 2.459733
Re1 F2 2.038087
Re1 N7 1.794561
P3 C10 1.846632
P3 C11 1.836384
P3 C9 1.822772
P4 C19 1.835251
P4 C17 1.833483
P4 C18 1.826030
P5 C25 1.836657
P5 C27 1.832161
P5 C26 1.821113
P6 C34 1.836854
P6 C35 1.834799
P6 C33 1.827849
N7 N8 1.216281
N8 B85 1.480748
C9 H43 1.097893
C9 H42 1.096907
C9 H41 1.095413
C10 H44 1.098553
C10 H46 1.097036
C10 H45 1.094044
C11 C16 1.404892
C11 C12 1.401704
C12 C13 1.397987
C12 H47 1.090420
C13 C14 1.397105
C13 H48 1.091212
C14 C15 1.398543
C14 H49 1.091101
C15 C16 1.395830
C15 H50 1.091289
C16 H51 1.091005
C17 H52 1.097564
C17 H54 1.094426
C17 H53 1.094239
C18 H56 1.097949
C18 H57 1.095802
C18 H55 1.095773
C19 C20 1.401956
C19 C24 1.401706
C20 C21 1.398126
C20 H58 1.090229
C21 C22 1.397170
C21 H59 1.091260
C22 C23 1.398184
C22 H60 1.091094
C23 C24 1.394301
C23 H61 1.090476
C24 H62 1.086655
C25 H63 1.098251
C25 H65 1.097036
C25 H64 1.094630
C26 H66 1.097613
C26 H68 1.095932
C26 H67 1.095460
C27 C28 1.404140
C27 C32 1.399860
C28 C29 1.395321
C28 H69 1.091723
C29 C30 1.398502
C29 H70 1.091485
C30 C31 1.396575
C30 H71 1.091177
C31 C32 1.396263
C31 H72 1.091042
C32 H73 1.089023
C33 H75 1.097728
C33 H76 1.096179
C33 H74 1.094046
C34 H79 1.098264
C34 H78 1.095667
C34 H77 1.093306
C35 C40 1.404422
C35 C36 1.399829
C36 C37 1.396855
C36 H80 1.089109
C37 C38 1.396135
C37 H81 1.091124
C38 C39 1.398256
C38 H82 1.091172
C39 C40 1.394473
C39 H83 1.090875
C40 H84 1.091350
B85 O91 1.516511
B85 O87 1.509142
B85 O96 1.486962
S86 C99 1.886564
S86 O87 1.561247
S86 O88 1.446145
S86 O89 1.444307
S90 C98 1.881439
S90 O91 1.553751
S90 O92 1.446358
S90 O93 1.444736
S94 C100 1.881047
S94 O96 1.558796
S94 O97 1.448794
S94 O95 1.447415
C98 F103 1.344828
C98 F102 1.344452
C98 F101 1.341691
C99 F106 1.345648
C99 F105 1.342074
C99 F104 1.341622
C100 F108 1.346485
C100 F107 1.341645
C100 F109 1.338239

Solvation input

CPCM Dielectric -0.04276868Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
Re 2.4000
F 1.7640
P 2.1600
N 1.8600
C 2.0400
H 1.3200
B 2.3040
S 2.1600
O 1.8240

Total SCF energy

Value Units
Total Energy -5810.49186283 Eh
Nuclear Repulsion 15664.03352076 Eh
Electronic Energy -21474.52538359 Eh
One Electron Energy -39285.94795675 Eh
Two Electron Energy 17811.42257316 Eh
Potential Energy -11550.93927338 Eh
Kinetic Energy 5740.44741055 Eh
Virial Ratio 2.01220192

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.29548 -39.83233 -3.53685
y -172.74371 180.36639 7.62267
z 26.89493 -26.00935 0.88558
μ [Debye] 21.47762

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -5810.49186283 Eh
CPCM Dielectric -0.04276868 Eh
Nuclear Repulsion 15664.03352076 Eh
Zero point vibrational energy 0.75679988 Eh
<S^2> 0 (expected value: 0)

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