GENERAL INFO

Title: Se_4_P_1_4_F_1_P_1_4_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488195
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6FSe
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Se1 F2 1.713175
Se1 C3 1.854920
Se1 H9 1.467830
C3 C8 1.398956
C3 C4 1.399318
C4 C5 1.379498
C4 H10 1.082665
C5 C6 1.392918
C5 H11 1.080926
C6 C7 1.388689
C6 H12 1.081628
C7 C8 1.382526
C7 H13 1.080689
C8 H14 1.083563

Total SCF energy

Value Units
Total Energy -2731.52898233 Eh
Nuclear Repulsion 591.80034329 Eh
Electronic Energy -3323.32932562 Eh
One Electron Energy -4952.74882711 Eh
Two Electron Energy 1629.41950149 Eh
Potential Energy -5458.97324626 Eh
Kinetic Energy 2727.44426393 Eh
Virial Ratio 2.00149764

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -25.28412 24.77896 -0.50516
y 0.73695 -0.87523 -0.13828
z 1.73868 -0.88983 0.84885
μ [Debye] 2.53524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2731.52898233 Eh
Dispersion correction -0.00815237 Eh
Final Single Point Energy -2731.5122635 Eh
Nuclear Repulsion 591.80034329 Eh

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