GENERAL INFO

Title: /fia bOTf3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4561
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C3BF9O9S3
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 0

Bond distances

Atom1 Atom2 Distance
B1 O3 1.383898
B1 O7 1.379975
B1 O12 1.376474
S2 C15 1.895887
S2 O3 1.634347
S2 O5 1.438071
S2 O4 1.435582
S6 C14 1.894992
S6 O7 1.633621
S6 O9 1.438412
S6 O8 1.435584
S10 C16 1.894170
S10 O12 1.636875
S10 O11 1.439106
S10 O13 1.438918
C14 F17 1.338847
C14 F19 1.335851
C14 F18 1.334589
C15 F20 1.339651
C15 F22 1.335477
C15 F21 1.333927
C16 F24 1.337634
C16 F23 1.334887
C16 F25 1.334610

Solvation input

CPCM Dielectric -0.01221307Eh

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

Total SCF energy

Value Units
Total Energy -2910.37906274 Eh
Nuclear Repulsion 3499.66721516 Eh
Electronic Energy -6410.04627791 Eh
One Electron Energy -10995.79119434 Eh
Two Electron Energy 4585.74491643 Eh
Potential Energy -5812.30493355 Eh
Kinetic Energy 2901.92587081 Eh
Virial Ratio 2.00291296

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.11002 -9.60995 -1.49993
y -1.92371 2.22578 0.30207
z -0.44796 0.56219 0.11424
μ [Debye] 3.89990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2910.37906274 Eh
Final Single Point Energy -2910.45756274
CPCM Dielectric -0.01221307 Eh
Nuclear Repulsion 3499.66721516 Eh

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