GENERAL INFO

Title: S_3_P_1_3_F_1_P_1_3_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487666
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6FS
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
C1 H5 1.089632
C1 S2 1.781299
C1 H7 1.088511
C1 H6 1.091474
S2 F3 1.584145
S2 C4 1.781787
C4 H9 1.089419
C4 H8 1.088590
C4 H10 1.092038

Total SCF energy

Value Units
Total Energy -576.74133072 Eh
Nuclear Repulsion 191.55946021 Eh
Electronic Energy -768.30079094 Eh
One Electron Energy -1164.44438043 Eh
Two Electron Energy 396.14358950 Eh
Potential Energy -1151.67314448 Eh
Kinetic Energy 574.93181376 Eh
Virial Ratio 2.00314736

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.23912 -0.22026 0.01886
y -6.99890 5.77349 -1.22540
z -1.26859 0.73872 -0.52987
μ [Debye] 3.39379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -576.74133072 Eh
Dispersion correction -0.00371564 Eh
Final Single Point Energy -576.73028996 Eh
Nuclear Repulsion 191.55946021 Eh
Zero point vibrational energy 0.08165204 Eh
Total enthalpy -576.6420964 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00450654 Eh
Rotational entropy 0.01189153 Eh
Translational entropy 0.01857504 Eh
Final entropy 0.03497311 Eh
Final Gibbs free energy -576.67706951 Eh

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