GENERAL INFO

Title: S_8_R_1_8_R_1_8_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487759
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F2S
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
F1 S2 1.475615
S2 F3 1.475597

Total SCF energy

Value Units
Total Energy -595.86731730 Eh
Nuclear Repulsion 121.66750967 Eh
Electronic Energy -717.53482696 Eh
One Electron Energy -1044.35832987 Eh
Two Electron Energy 326.82350290 Eh
Potential Energy -1189.83123686 Eh
Kinetic Energy 593.96391956 Eh
Virial Ratio 2.00320457

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00062 -0.00036 -0.00098
y 0.75308 0.41336 1.16643
z 0.00000 0.00000 0.00000
μ [Debye] 2.96484

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -595.8673173 Eh
Dispersion correction -0.00050093 Eh
Final Single Point Energy -595.86215181 Eh
Nuclear Repulsion 121.66750967 Eh
Zero point vibrational energy 0.00630436 Eh
Total enthalpy -595.85175029 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0004552 Eh
Rotational entropy 0.00994825 Eh
Translational entropy 0.01836723 Eh
Final entropy 0.02877068 Eh
Final Gibbs free energy -595.88052097 Eh

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