GENERAL INFO

Title: Se_7_P_1_7_F_1_P_1_7_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488230
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HF2Se
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 F3 1.674602
Se1 H4 1.483253
Se1 F2 1.674866

Total SCF energy

Value Units
Total Energy -2599.98036702 Eh
Nuclear Repulsion 226.35072381 Eh
Electronic Energy -2826.33109083 Eh
One Electron Energy -4055.06727561 Eh
Two Electron Energy 1228.73618477 Eh
Potential Energy -5197.06102055 Eh
Kinetic Energy 2597.08065353 Eh
Virial Ratio 2.00111653

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00188 -0.02327 -0.02515
y -0.05058 1.13196 1.08138
z -2.25647 2.67402 0.41755
μ [Debye] 2.94712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2599.98036702 Eh
Dispersion correction -0.00081972 Eh
Final Single Point Energy -2599.96666647 Eh
Nuclear Repulsion 226.35072381 Eh
Zero point vibrational energy 0.01416135 Eh
Total enthalpy -2599.94806082 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00099161 Eh
Rotational entropy 0.01125579 Eh
Translational entropy 0.01910522 Eh
Final entropy 0.03135263 Eh
Final Gibbs free energy -2599.97941345 Eh

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