GENERAL INFO

Title: Se_7_P_1_7_O_P_1_7_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488236
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HFOSe
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 1.752033
Se1 H4 1.500920
Se1 O3 1.593709

Total SCF energy

Value Units
Total Energy -2575.70637711 Eh
Nuclear Repulsion 212.62836698 Eh
Electronic Energy -2788.33474409 Eh
One Electron Energy -4008.32228027 Eh
Two Electron Energy 1219.98753617 Eh
Potential Energy -5148.73610670 Eh
Kinetic Energy 2573.02972959 Eh
Virial Ratio 2.00104027

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.36518 0.36888 0.00370
y -0.35064 1.40739 1.05675
z -2.36251 3.04872 0.68621
μ [Debye] 3.20269

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2575.70637711 Eh
Dispersion correction -0.00091508 Eh
Final Single Point Energy -2575.69490729 Eh
Nuclear Repulsion 212.62836698 Eh
Zero point vibrational energy 0.01399229 Eh
Total enthalpy -2575.67646682 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00099589 Eh
Rotational entropy 0.01114076 Eh
Translational entropy 0.01906875 Eh
Final entropy 0.0312054 Eh
Final Gibbs free energy -2575.70767222 Eh

Report data Creative Commons License
This HTML file Creative Commons License