GENERAL INFO

Title: S_38_P_1_38_O_P_1_38_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487648
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11OPS
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 O7 1.500903
S1 P2 2.206270
S1 H8 1.375780
P2 C5 1.854495
P2 C3 1.850049
C3 H10 1.093442
C3 H9 1.091902
C3 C4 1.522327
C4 H12 1.090296
C4 H13 1.090204
C4 H11 1.089771
C5 H14 1.093205
C5 H15 1.093128
C5 C6 1.522829
C6 H16 1.090577
C6 H18 1.089892
C6 H17 1.089915

Total SCF energy

Value Units
Total Energy -972.43383178 Eh
Nuclear Repulsion 488.36059152 Eh
Electronic Energy -1460.79442330 Eh
One Electron Energy -2308.91728425 Eh
Two Electron Energy 848.12286095 Eh
Potential Energy -1941.95435403 Eh
Kinetic Energy 969.52052225 Eh
Virial Ratio 2.00300490

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.65598 -0.63534 0.02064
y -6.94037 6.24440 -0.69597
z -0.54084 1.29127 0.75043
μ [Debye] 2.60202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -972.43383178 Eh
Dispersion correction -0.01030282 Eh
Final Single Point Energy -972.41961928 Eh
Nuclear Repulsion 488.36059152 Eh
Zero point vibrational energy 0.15183662 Eh
Total enthalpy -972.25675625 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0128483 Eh
Rotational entropy 0.01380012 Eh
Translational entropy 0.01932909 Eh
Final entropy 0.04597751 Eh
Final Gibbs free energy -972.30273376 Eh

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