GENERAL INFO

Title: Se_35_R_1_35_R_1_35_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488107
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3PSe
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 2

Bond distances

Atom1 Atom2 Distance
Se1 P2 2.079434
Se1 H3 1.481542
P2 H5 1.414665
P2 H4 1.412939

Total SCF energy

Value Units
Total Energy -2742.30707027 Eh
Nuclear Repulsion 168.55497078 Eh
Electronic Energy -2910.86204105 Eh
One Electron Energy -4124.80566151 Eh
Two Electron Energy 1213.94362046 Eh
Potential Energy -5482.64261246 Eh
Kinetic Energy 2740.33554220 Eh
Virial Ratio 2.00071945

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -7.55239 5.35798 -2.19440
y 4.04430 -2.74417 1.30013
z -0.50541 0.34721 -0.15820
μ [Debye] 6.49565

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2742.30707027 Eh
Dispersion correction -0.00165286 Eh
Final Single Point Energy -2742.3015674 Eh
Nuclear Repulsion 168.55497078 Eh
Zero point vibrational energy 0.02632155 Eh
Total enthalpy -2742.27067259 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.001066 Eh
Rotational entropy 0.0107167 Eh
Translational entropy 0.01904381 Eh
Final entropy 0.03082651 Eh
Final Gibbs free energy -2742.3014991 Eh

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