GENERAL INFO

Title: S_1_P_1_1_F_1_P_1_1_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487402
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2FS
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 1.567143
S1 H3 1.354682
S1 H4 1.354701

Total SCF energy

Value Units
Total Energy -498.21251306 Eh
Nuclear Repulsion 65.66517407 Eh
Electronic Energy -563.87768713 Eh
One Electron Energy -811.49507212 Eh
Two Electron Energy 247.61738498 Eh
Potential Energy -995.34420751 Eh
Kinetic Energy 497.13169444 Eh
Virial Ratio 2.00217411

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.81572 1.29279 -1.52293
y 0.39117 -0.17982 0.21136
z -0.49300 0.35599 -0.13701
μ [Debye] 3.92356

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -498.21251306 Eh
Dispersion correction -0.0007465 Eh
Final Single Point Energy -498.2051835 Eh
Nuclear Repulsion 65.66517407 Eh
Zero point vibrational energy 0.02200302 Eh
Total enthalpy -498.17928736 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00013967 Eh
Rotational entropy 0.00938078 Eh
Translational entropy 0.01797406 Eh
Final entropy 0.02749451 Eh
Final Gibbs free energy -498.20678187 Eh

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