GENERAL INFO

Title: Se_8_P_1_8_O_P_1_8_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488248
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F2OSe
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
F1 Se2 1.727130
Se2 F3 1.727799
Se2 O4 1.565862

Total SCF energy

Value Units
Total Energy -2674.79675460 Eh
Nuclear Repulsion 325.71538569 Eh
Electronic Energy -3000.51214029 Eh
One Electron Energy -4371.31956863 Eh
Two Electron Energy 1370.80742834 Eh
Potential Energy -5346.27163256 Eh
Kinetic Energy 2671.47487796 Eh
Virial Ratio 2.00124346

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.08180 0.12720 0.04540
y 0.51045 -0.80177 -0.29131
z -2.32589 3.35519 1.02930
μ [Debye] 2.72149

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2674.7967546 Eh
Dispersion correction -0.00098228 Eh
Final Single Point Energy -2674.78454281 Eh
Nuclear Repulsion 325.71538569 Eh
Zero point vibrational energy 0.00808118 Eh
Total enthalpy -2674.77126156 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00219275 Eh
Rotational entropy 0.01189025 Eh
Translational entropy 0.01927465 Eh
Final entropy 0.03335765 Eh
Final Gibbs free energy -2674.80461921 Eh

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