GENERAL INFO

Title: S_7_P_1_7_O_P_1_7_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487744
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HFOS
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
S1 F2 1.631735
S1 H4 1.378927
S1 O3 1.456741

Total SCF energy

Value Units
Total Energy -573.00020849 Eh
Nuclear Repulsion 118.51767058 Eh
Electronic Energy -691.51787907 Eh
One Electron Energy -1027.86216980 Eh
Two Electron Energy 336.34429072 Eh
Potential Energy -1144.38912057 Eh
Kinetic Energy 571.38891208 Eh
Virial Ratio 2.00281996

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.65769 1.65579 -0.00191
y 1.11448 -0.13483 0.97965
z -0.06310 0.47544 0.41234
μ [Debye] 2.70165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -573.00020849 Eh
Dispersion correction -0.00090146 Eh
Final Single Point Energy -572.99116197 Eh
Nuclear Repulsion 118.51767058 Eh
Zero point vibrational energy 0.01622224 Eh
Total enthalpy -572.97070091 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00065482 Eh
Rotational entropy 0.01072206 Eh
Translational entropy 0.01832639 Eh
Final entropy 0.02970327 Eh
Final Gibbs free energy -573.00040418 Eh

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