GENERAL INFO

Title: Se_7_P_1_7_F_P_1_7_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488233
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HF3Se
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 0

Bond distances

Atom1 Atom2 Distance
Se1 F2 1.786519
Se1 F3 1.709767
Se1 H5 1.468009
Se1 F4 1.784420

Total SCF energy

Value Units
Total Energy -2699.97541449 Eh
Nuclear Repulsion 342.35150714 Eh
Electronic Energy -3042.32692163 Eh
One Electron Energy -4442.24566952 Eh
Two Electron Energy 1399.91874789 Eh
Potential Energy -5396.52049271 Eh
Kinetic Energy 2696.54507822 Eh
Virial Ratio 2.00127212

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.86695 -1.35226 -0.48531
y -1.27844 1.62127 0.34283
z 1.39424 -1.06361 0.33063
μ [Debye] 1.72838

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2699.97541449 Eh
Dispersion correction -0.00122374 Eh
Final Single Point Energy -2699.95193821 Eh
Nuclear Repulsion 342.35150714 Eh
Zero point vibrational energy 0.01682357 Eh
Total enthalpy -2699.92956663 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.002765 Eh
Rotational entropy 0.01203267 Eh
Translational entropy 0.01931671 Eh
Final entropy 0.03411438 Eh
Final Gibbs free energy -2699.96368101 Eh

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