GENERAL INFO

Title: S_8_P_1_8_O_P_1_8_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487756
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F2OS
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 S2 1.609871
S2 F3 1.609875
S2 O4 1.429531

Total SCF energy

Value Units
Total Energy -672.08925147 Eh
Nuclear Repulsion 191.58366225 Eh
Electronic Energy -863.67291373 Eh
One Electron Energy -1311.32225050 Eh
Two Electron Energy 447.64933678 Eh
Potential Energy -1341.87452853 Eh
Kinetic Energy 669.78527706 Eh
Virial Ratio 2.00343987

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.14180 0.17153 0.02973
y 1.36100 -1.62473 -0.26374
z 0.44580 0.22567 0.67147
μ [Debye] 1.83524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -672.08925147 Eh
Dispersion correction -0.0009743 Eh
Final Single Point Energy -672.07879812 Eh
Nuclear Repulsion 191.58366225 Eh
Zero point vibrational energy 0.00995541 Eh
Total enthalpy -672.06404581 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00147792 Eh
Rotational entropy 0.01159463 Eh
Translational entropy 0.01865854 Eh
Final entropy 0.03173109 Eh
Final Gibbs free energy -672.0957769 Eh

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