GENERAL INFO

Title: /fia Fbc2f5_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4558
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C6BF16
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 C2 1.681852
B1 C9 1.675980
B1 C16 1.667382
B1 F23 1.427531
C2 C5 1.559270
C2 F4 1.392715
C2 F3 1.389910
C5 F8 1.360682
C5 F7 1.352916
C5 F6 1.351803
C9 C12 1.555882
C9 F10 1.392773
C9 F11 1.392272
C12 F15 1.359144
C12 F14 1.353167
C12 F13 1.352788
C16 C19 1.558183
C16 F17 1.396096
C16 F18 1.390139
C19 F22 1.361221
C19 F20 1.352857
C19 F21 1.350462

Solvation input

CPCM Dielectric -0.06201571Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
B 2.3040
C 2.0400
F 1.7640

Total SCF energy

Value Units
Total Energy -1852.03155582 Eh
Nuclear Repulsion 2634.63042443 Eh
Electronic Energy -4486.66198026 Eh
One Electron Energy -7854.35965655 Eh
Two Electron Energy 3367.69767630 Eh
Potential Energy -3697.92917225 Eh
Kinetic Energy 1845.89761642 Eh
Virial Ratio 2.00332301

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.17808 -0.19055 -0.01247
y -0.18578 -0.51782 -0.70359
z -0.03729 -0.06578 -0.10307
μ [Debye] 1.80776

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1852.03155582 Eh
CPCM Dielectric -0.06201571 Eh
Nuclear Repulsion 2634.63042443 Eh

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