GENERAL INFO

Title: S_7_P_1_7_F_1_P_1_7_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487738
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HF2S
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 1

Bond distances

Atom1 Atom2 Distance
S1 F2 1.547679
S1 H4 1.360807
S1 F3 1.548385

Total SCF energy

Value Units
Total Energy -597.24626634 Eh
Nuclear Repulsion 126.84715868 Eh
Electronic Energy -724.09342502 Eh
One Electron Energy -1068.89561209 Eh
Two Electron Energy 344.80218707 Eh
Potential Energy -1192.69367265 Eh
Kinetic Energy 595.44740631 Eh
Virial Ratio 2.00302102

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.10992 0.04418 -0.06574
y 1.99857 -0.79711 1.20146
z 0.21381 0.15896 0.37278
μ [Debye] 3.20185

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -597.24626634 Eh
Dispersion correction -0.0008044 Eh
Final Single Point Energy -597.23538966 Eh
Nuclear Repulsion 126.84715868 Eh
Zero point vibrational energy 0.01628873 Eh
Total enthalpy -597.21485771 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00066616 Eh
Rotational entropy 0.01082386 Eh
Translational entropy 0.01838746 Eh
Final entropy 0.02987748 Eh
Final Gibbs free energy -597.24473518 Eh

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