GENERAL INFO

Title: S_2_P_1_2_F_P_1_2_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487537
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4F2S
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
S1 H5 1.392027
S1 F2 1.750515
S1 F3 1.629201
S1 C4 1.797869
C4 H6 1.084275
C4 H8 1.089733
C4 H7 1.088443

Total SCF energy

Value Units
Total Energy -637.39074863 Eh
Nuclear Repulsion 201.28314688 Eh
Electronic Energy -838.67389552 Eh
One Electron Energy -1282.37812268 Eh
Two Electron Energy 443.70422716 Eh
Potential Energy -1272.69108823 Eh
Kinetic Energy 635.30033960 Eh
Virial Ratio 2.00329043

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.75173 5.71574 -1.03599
y -1.55952 1.06944 -0.49008
z -2.91887 2.05564 -0.86323
μ [Debye] 3.64694

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -637.39074863 Eh
Dispersion correction -0.0026292 Eh
Final Single Point Energy -637.37231499 Eh
Nuclear Repulsion 201.28314688 Eh
Zero point vibrational energy 0.05550331 Eh
Total enthalpy -637.31085908 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00352691 Eh
Rotational entropy 0.01186788 Eh
Translational entropy 0.01865927 Eh
Final entropy 0.03405405 Eh
Final Gibbs free energy -637.34491313 Eh

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