GENERAL INFO

Title: S_10_R_1_10_R_1_10_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487291
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5FS
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 1.551350
S2 C3 1.627363
C3 C4 1.472269
C3 C8 1.456876
C4 H9 1.086997
C4 C5 1.353582
C5 C6 1.422903
C5 H10 1.083163
C6 H11 1.086840
C6 C7 1.431738
C7 H12 1.083254
C7 C8 1.352197
C8 H13 1.083459

Total SCF energy

Value Units
Total Energy -727.66814495 Eh
Nuclear Repulsion 411.64117199 Eh
Electronic Energy -1139.30931694 Eh
One Electron Energy -1788.54881936 Eh
Two Electron Energy 649.23950241 Eh
Potential Energy -1452.46559296 Eh
Kinetic Energy 724.79744801 Eh
Virial Ratio 2.00396069

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -10.57055 8.78422 -1.78633
y 0.30930 0.15393 0.46323
z 0.30184 -0.25135 0.05049
μ [Debye] 4.69243

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -727.66814495 Eh
Dispersion correction -0.00756059 Eh
Final Single Point Energy -727.65808624 Eh
Nuclear Repulsion 411.64117199 Eh
Zero point vibrational energy 0.09540343 Eh
Total enthalpy -727.55468538 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00700178 Eh
Rotational entropy 0.01356894 Eh
Translational entropy 0.01922268 Eh
Final entropy 0.03979339 Eh
Final Gibbs free energy -727.59447877 Eh

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