GENERAL INFO

Title: Se_4_P_1_4_F_1_P_1_4_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488194
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6FSe
Calculation type: Single point Minimum
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 -2731.52900917 Eh
Nuclear Repulsion 592.01454249 Eh
Electronic Energy -3323.54355166 Eh
One Electron Energy -4953.17725505 Eh
Two Electron Energy 1629.63370339 Eh
Potential Energy -5458.97693236 Eh
Kinetic Energy 2727.44792319 Eh
Virial Ratio 2.00149630

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -25.28412 24.77899 -0.50513
y 0.73695 -0.87524 -0.13829
z 1.73868 -0.88982 0.84885
μ [Debye] 2.53522

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2731.52900917 Eh
Dispersion correction -0.00815237 Eh
Final Single Point Energy -2731.5122635 Eh
Nuclear Repulsion 592.01454249 Eh
Zero point vibrational energy 0.10542093 Eh
Total enthalpy -2731.39865702 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00738113 Eh
Rotational entropy 0.01391422 Eh
Translational entropy 0.01967246 Eh
Final entropy 0.04096781 Eh
Final Gibbs free energy -2731.43962483 Eh

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