GENERAL INFO

Title: S_9_P_1_9_O_P_1_9_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487768
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3FOS
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
F1 S2 1.641248
S2 C3 1.803705
S2 O4 1.460083
C3 H7 1.088962
C3 H5 1.088206
C3 H6 1.088597

Total SCF energy

Value Units
Total Energy -612.25128179 Eh
Nuclear Repulsion 186.64376518 Eh
Electronic Energy -798.89504697 Eh
One Electron Energy -1215.94508523 Eh
Two Electron Energy 417.05003826 Eh
Potential Energy -1222.53807843 Eh
Kinetic Energy 610.28679664 Eh
Virial Ratio 2.00321895

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.02821 4.90293 -1.12527
y 0.61762 -1.10352 -0.48590
z 0.19030 -0.63342 -0.44312
μ [Debye] 3.31283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -612.25128179 Eh
Dispersion correction -0.00230955 Eh
Final Single Point Energy -612.24137942 Eh
Nuclear Repulsion 186.64376518 Eh
Zero point vibrational energy 0.04598335 Eh
Total enthalpy -612.18978235 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00284212 Eh
Rotational entropy 0.01172484 Eh
Translational entropy 0.01859177 Eh
Final entropy 0.03315873 Eh
Final Gibbs free energy -612.22294108 Eh

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