GENERAL INFO

Title: S_10_P_1_10_F_P_1_10_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487285
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5F3S
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 1.687982
S2 C5 1.787974
S2 F4 1.692506
S2 F3 1.600614
C5 C6 1.389268
C5 C10 1.389511
C6 H11 1.079228
C6 C7 1.384881
C7 C8 1.387231
C7 H12 1.081467
C8 C9 1.385608
C8 H13 1.081873
C9 C10 1.385847
C9 H14 1.081471
C10 H15 1.079542

Total SCF energy

Value Units
Total Energy -927.79550718 Eh
Nuclear Repulsion 656.49579036 Eh
Electronic Energy -1584.29129754 Eh
One Electron Energy -2584.05970466 Eh
Two Electron Energy 999.76840711 Eh
Potential Energy -1851.38006729 Eh
Kinetic Energy 923.58456011 Eh
Virial Ratio 2.00455935

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.89077 13.56522 -1.32555
y 0.57046 -0.38686 0.18360
z 1.42441 -1.22619 0.19822
μ [Debye] 3.43857

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -927.79550718 Eh
Dispersion correction -0.00903397 Eh
Final Single Point Energy -927.77091016 Eh
Nuclear Repulsion 656.49579036 Eh
Zero point vibrational energy 0.10326179 Eh
Total enthalpy -927.65817613 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00939484 Eh
Rotational entropy 0.01418402 Eh
Translational entropy 0.0195904 Eh
Final entropy 0.04316926 Eh
Final Gibbs free energy -927.7013454 Eh

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