GENERAL INFO

Title: /hia HbOTf3_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4521
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C3HBF9O9S3
Calculation type: Geometry optimization
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
B1 O7 1.509759
B1 O3 1.507021
B1 O12 1.496946
B1 H26 1.199722
S2 C15 1.881812
S2 O3 1.559093
S2 O5 1.447472
S2 O4 1.446399
S6 C14 1.879305
S6 O7 1.546942
S6 O8 1.446305
S6 O9 1.445339
S10 C16 1.880352
S10 O12 1.553399
S10 O13 1.446625
S10 O11 1.444713
C14 F17 1.346145
C14 F19 1.345447
C14 F18 1.344594
C15 F22 1.346711
C15 F21 1.344632
C15 F20 1.341881
C16 F24 1.345809
C16 F25 1.344239
C16 F23 1.343053

Solvation input

CPCM Dielectric -0.06118270Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
B 2.3040
S 2.1600
O 1.8240
C 2.0400
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -2911.17416296 Eh
Nuclear Repulsion 3548.48582572 Eh
Electronic Energy -6459.65998868 Eh
One Electron Energy -11128.15174188 Eh
Two Electron Energy 4668.49175320 Eh
Potential Energy -5814.08323357 Eh
Kinetic Energy 2902.90907060 Eh
Virial Ratio 2.00284718

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.71408 0.53163 -0.18245
y -2.52036 3.91795 1.39759
z -0.38868 0.26903 -0.11965
μ [Debye] 3.59541

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2911.17416296 Eh
CPCM Dielectric -0.0611827 Eh
Nuclear Repulsion 3548.48582572 Eh

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