GENERAL INFO

Title: S_9_R_1_9_R_1_9_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487771
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3FS
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 2

Bond distances

Atom1 Atom2 Distance
F1 S2 1.513322
S2 C3 1.651985
C3 H5 1.154253
C3 H6 1.104850
C3 H4 1.153023

Total SCF energy

Value Units
Total Energy -536.16412565 Eh
Nuclear Repulsion 117.34409886 Eh
Electronic Energy -653.50822452 Eh
One Electron Energy -953.85707813 Eh
Two Electron Energy 300.34885361 Eh
Potential Energy -1070.87349955 Eh
Kinetic Energy 534.70937389 Eh
Virial Ratio 2.00272064

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -6.01659 3.87113 -2.14545
y -0.41239 0.58137 0.16898
z -0.26297 0.16520 -0.09777
μ [Debye] 5.47584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -536.16412565 Eh
Dispersion correction -0.00164857 Eh
Final Single Point Energy -536.15756552 Eh
Nuclear Repulsion 117.34409886 Eh
Zero point vibrational energy 0.03575941 Eh
Total enthalpy -536.1166242 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00240908 Eh
Rotational entropy 0.0108534 Eh
Translational entropy 0.01828475 Eh
Final entropy 0.03154724 Eh
Final Gibbs free energy -536.14817144 Eh

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