GENERAL INFO

Title: S_2_P_1_2_F_1_P_1_2_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487534
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4FS
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
S1 C3 1.785052
S1 H4 1.351881
S1 F2 1.575090
C3 H6 1.088085
C3 H7 1.089239
C3 H5 1.093336

Total SCF energy

Value Units
Total Energy -537.47876415 Eh
Nuclear Repulsion 123.10034299 Eh
Electronic Energy -660.57910714 Eh
One Electron Energy -976.89324735 Eh
Two Electron Energy 316.31414021 Eh
Potential Energy -1073.51567582 Eh
Kinetic Energy 536.03691167 Eh
Virial Ratio 2.00268984

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.53114 4.61526 -0.91588
y 2.43206 -1.37608 1.05598
z 0.75205 -0.78389 -0.03184
μ [Debye] 3.55392

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -537.47876415 Eh
Dispersion correction -0.00207259 Eh
Final Single Point Energy -537.46919195 Eh
Nuclear Repulsion 123.10034299 Eh
Zero point vibrational energy 0.05212285 Eh
Total enthalpy -537.41199752 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00205889 Eh
Rotational entropy 0.01105378 Eh
Translational entropy 0.01830619 Eh
Final entropy 0.03141886 Eh
Final Gibbs free energy -537.44341638 Eh

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