GENERAL INFO

Title: S_7_R_1_7_R_1_7_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487747
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HFS
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
S1 F2 1.489407
S1 H3 1.411306

Total SCF energy

Value Units
Total Energy -496.79981372 Eh
Nuclear Repulsion 59.33625430 Eh
Electronic Energy -556.13606802 Eh
One Electron Energy -787.65195120 Eh
Two Electron Energy 231.51588318 Eh
Potential Energy -992.48711432 Eh
Kinetic Energy 495.68730061 Eh
Virial Ratio 2.00224438

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.02957 0.23557 -1.79400
y -0.14163 0.41707 0.27544
z 0.00000 -0.00000 -0.00000
μ [Debye] 4.61342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -496.79981372 Eh
Dispersion correction -0.0004516 Eh
Final Single Point Energy -496.79542293 Eh
Nuclear Repulsion 59.3362543 Eh
Zero point vibrational energy 0.01014092 Eh
Total enthalpy -496.78145651 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00005791 Eh
Rotational entropy 0.00895598 Eh
Translational entropy 0.0179469 Eh
Final entropy 0.02696079 Eh
Final Gibbs free energy -496.80841729 Eh

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