GENERAL INFO

Title: Thiometon_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390590
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 C7 1.833278
S1 P4 2.096564
S2 C8 1.811622
S2 C9 1.823086
S3 P4 1.914693
P4 O5 1.595899
P4 O6 1.606796
O5 C11 1.423068
O6 C12 1.422305
C7 H14 1.089441
C7 H13 1.088554
C7 C8 1.515021
C8 H15 1.091134
C8 H16 1.090348
C9 C10 1.518356
C9 H18 1.090658
C9 H17 1.091400
C10 H19 1.089049
C10 H21 1.089264
C10 H20 1.091336
C11 H24 1.091946
C11 H22 1.087215
C11 H23 1.089939
C12 H25 1.087176
C12 H26 1.090617
C12 H27 1.092005

Total SCF energy

Value Units
Total Energy -1924.22012768 Eh
Nuclear Repulsion 1265.52116817 Eh
Electronic Energy -3189.74129584 Eh
One Electron Energy -5170.12059643 Eh
Two Electron Energy 1980.37930058 Eh
Potential Energy -3843.88502609 Eh
Kinetic Energy 1919.66489842 Eh
Virial Ratio 2.00237293
Dispersion correction -0.011667027 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.48032 -7.36412 -0.88381
y 0.15292 0.50667 0.65960
z 2.40870 -2.13619 0.27251
μ [Debye] 2.88742

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22012768 Eh
Final Single Point Energy -1924.2317947
Nuclear Repulsion 1265.52116817 Eh
Dispersion correction -0.011667027 Eh

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