GENERAL INFO

Title: /adducts frq_opt2_bOTf3_w_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4676
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C35H44BClF9N2O9P4S3W
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 -1

Bond distances

Atom1 Atom2 Distance
W1 Cl2 2.553866
W1 P5 2.506378
W1 P4 2.505760
W1 P3 2.501132
W1 P6 2.496947
W1 N7 1.811353
P3 C10 1.850815
P3 C11 1.849613
P3 C9 1.832218
P4 C19 1.845987
P4 C17 1.839435
P4 C18 1.835576
P5 C25 1.844783
P5 C27 1.844554
P5 C26 1.828705
P6 C34 1.847225
P6 C35 1.841953
P6 C33 1.836738
N7 N8 1.256436
N8 B85 1.443024
C9 H43 1.097981
C9 H41 1.096340
C9 H42 1.095629
C10 H44 1.098548
C10 H46 1.097419
C10 H45 1.095425
C11 C16 1.405864
C11 C12 1.403059
C12 C13 1.398586
C12 H47 1.090110
C13 C14 1.396755
C13 H48 1.091603
C14 C15 1.398759
C14 H49 1.091258
C15 C16 1.395722
C15 H50 1.091663
C16 H51 1.090992
C17 H52 1.098689
C17 H53 1.094889
C17 H54 1.094573
C18 H56 1.098356
C18 H55 1.096899
C18 H57 1.096095
C19 C24 1.403984
C19 C20 1.402636
C20 C21 1.398449
C20 H58 1.090460
C21 C22 1.397016
C21 H59 1.091714
C22 C23 1.398241
C22 H60 1.091273
C23 C24 1.394834
C23 H61 1.089711
C24 H62 1.089290
C25 H63 1.098670
C25 H65 1.096999
C25 H64 1.095535
C26 H66 1.098622
C26 H67 1.095784
C26 H68 1.095413
C27 C28 1.404254
C27 C32 1.400467
C28 C29 1.394940
C28 H69 1.092293
C29 C30 1.398545
C29 H70 1.091893
C30 C31 1.396314
C30 H71 1.091439
C31 C32 1.397412
C31 H72 1.091490
C32 H73 1.089357
C33 H75 1.098365
C33 H76 1.096546
C33 H74 1.095384
C34 H79 1.098356
C34 H78 1.098296
C34 H77 1.095678
C35 C40 1.403636
C35 C36 1.400294
C36 C37 1.397198
C36 H80 1.089427
C37 C38 1.396223
C37 H81 1.091535
C38 C39 1.398198
C38 H82 1.091482
C39 C40 1.394367
C39 H83 1.089621
C40 H84 1.090539
B85 O87 1.545522
B85 O91 1.545206
B85 O96 1.499341
S86 C99 1.880722
S86 O87 1.544981
S86 O89 1.448924
S86 O88 1.445809
S90 C98 1.882182
S90 O91 1.549481
S90 O93 1.448593
S90 O92 1.447594
S94 C100 1.880737
S94 O96 1.555948
S94 O95 1.449061
S94 O97 1.448460
C98 F103 1.348482
C98 F102 1.346819
C98 F101 1.340157
C99 F106 1.348336
C99 F104 1.346065
C99 F105 1.342907
C100 F108 1.348746
C100 F109 1.343638
C100 F107 1.342264

Solvation input

CPCM Dielectric -0.07953668Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
W 2.4000
Cl 2.1000
P 2.1600
N 1.8600
C 2.0400
H 1.3200
B 2.3040
S 2.1600
O 1.8240
F 1.7640

Total SCF energy

Value Units
Total Energy -6159.76381864 Eh
Nuclear Repulsion 15895.71451520 Eh
Electronic Energy -22055.47833384 Eh
One Electron Energy -40281.13740612 Eh
Two Electron Energy 18225.65907229 Eh
Potential Energy -12256.55513068 Eh
Kinetic Energy 6096.79131204 Eh
Virial Ratio 2.01032879

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 21.99250 -24.15567 -2.16317
y -187.92154 193.41125 5.48970
z 21.07903 -21.33838 -0.25935
μ [Debye] 15.01240

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6159.76381864 Eh
CPCM Dielectric -0.07953668 Eh
Nuclear Repulsion 15895.7145152 Eh
Zero point vibrational energy 0.75394656 Eh

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