GENERAL INFO

Title: S_3_P_1_3_F_P_1_3_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487669
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6F2S
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
C1 S2 1.805315
C1 H8 1.083111
C1 H7 1.087143
C1 H6 1.087337
S2 C5 1.805254
S2 F4 1.736103
S2 F3 1.733919
C5 H9 1.086123
C5 H11 1.083719
C5 H10 1.087884

Total SCF energy

Value Units
Total Energy -676.67529535 Eh
Nuclear Repulsion 277.45484920 Eh
Electronic Energy -954.13014454 Eh
One Electron Energy -1487.17639522 Eh
Two Electron Energy 533.04625068 Eh
Potential Energy -1350.96382096 Eh
Kinetic Energy 674.28852561 Eh
Virial Ratio 2.00353969

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.43776 0.37159 -0.06617
y 5.90713 -5.03256 0.87458
z 0.00482 -0.00061 0.00421
μ [Debye] 2.22937

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -676.67529535 Eh
Dispersion correction -0.0044331 Eh
Final Single Point Energy -676.65538839 Eh
Nuclear Repulsion 277.4548492 Eh
Zero point vibrational energy 0.08486413 Eh
Total enthalpy -676.56277069 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00677435 Eh
Rotational entropy 0.0124813 Eh
Translational entropy 0.01887303 Eh
Final entropy 0.03812867 Eh
Final Gibbs free energy -676.60089936 Eh

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