GENERAL INFO

Title: S_10_P_1_10_O_P_1_10_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487288
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5FOS
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 0

Bond distances

Atom1 Atom2 Distance
F1 S2 1.639880
S2 C3 1.786961
S2 O9 1.461226
C3 C4 1.386707
C3 C8 1.384621
C4 H10 1.083587
C4 C5 1.384939
C5 C6 1.388279
C5 H11 1.081464
C6 C7 1.387900
C6 H12 1.081797
C7 H13 1.081669
C7 C8 1.386554
C8 H14 1.082096

Total SCF energy

Value Units
Total Energy -803.56232849 Eh
Nuclear Repulsion 515.02069165 Eh
Electronic Energy -1318.58302014 Eh
One Electron Energy -2126.11717357 Eh
Two Electron Energy 807.53415343 Eh
Potential Energy -1603.66715660 Eh
Kinetic Energy 800.10482812 Eh
Virial Ratio 2.00432131

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.03862 9.65881 -1.37981
y 0.64729 -1.18320 -0.53592
z -1.88125 1.35205 -0.52919
μ [Debye] 3.99567

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -803.56232849 Eh
Dispersion correction -0.00846414 Eh
Final Single Point Energy -803.54917905 Eh
Nuclear Repulsion 515.02069165 Eh
Zero point vibrational energy 0.10108405 Eh
Total enthalpy -803.43957799 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00793891 Eh
Rotational entropy 0.01387124 Eh
Translational entropy 0.01938928 Eh
Final entropy 0.04119944 Eh
Final Gibbs free energy -803.48077743 Eh

Report data Creative Commons License
This HTML file Creative Commons License