GENERAL INFO

Title: /hia frq_Hbc2f5_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4523
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C6HBF15
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
B1 C2 1.655379
B1 C9 1.645061
B1 C16 1.639817
B1 H23 1.213581
C2 C5 1.555164
C2 F4 1.395457
C2 F3 1.394678
C5 F8 1.359793
C5 F7 1.355659
C5 F6 1.354044
C9 C12 1.556997
C9 F10 1.397458
C9 F11 1.395745
C12 F15 1.360829
C12 F13 1.353872
C12 F14 1.353577
C16 C19 1.558710
C16 F17 1.398610
C16 F18 1.397528
C19 F22 1.361227
C19 F20 1.355529
C19 F21 1.350873

Solvation input

CPCM Dielectric -0.05809993Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
B 2.3040
C 2.0400
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -1752.70681872 Eh
Nuclear Repulsion 2400.02499432 Eh
Electronic Energy -4152.73181304 Eh
One Electron Energy -7245.47883084 Eh
Two Electron Energy 3092.74701781 Eh
Potential Energy -3499.56183843 Eh
Kinetic Energy 1746.85501971 Eh
Virial Ratio 2.00334991

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -1.08698 0.74481 -0.34217
y 1.18937 -1.54869 -0.35931
z 0.24670 -0.25008 -0.00338
μ [Debye] 1.26119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1752.70681872 Eh
CPCM Dielectric -0.05809993 Eh
Nuclear Repulsion 2400.02499432 Eh
Zero point vibrational energy 0.08802298 Eh

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