GENERAL INFO

Title: Thiometon_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390634
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 1.831278
S1 P4 2.098038
S2 C8 1.810888
S2 C9 1.818181
S3 P4 1.915304
P4 O6 1.607581
P4 O5 1.594932
O5 C11 1.422928
O6 C12 1.421594
C7 H14 1.089466
C7 H13 1.088732
C7 C8 1.515943
C8 H15 1.090849
C8 H16 1.090014
C9 H18 1.091395
C9 H17 1.091217
C9 C10 1.516523
C10 H20 1.091200
C10 H19 1.089021
C10 H21 1.089366
C11 H24 1.087259
C11 H23 1.091909
C11 H22 1.090148
C12 H26 1.092157
C12 H25 1.090658
C12 H27 1.086894

Total SCF energy

Value Units
Total Energy -1924.22163527 Eh
Nuclear Repulsion 1270.37632234 Eh
Electronic Energy -3194.59795761 Eh
One Electron Energy -5179.85318687 Eh
Two Electron Energy 1985.25522925 Eh
Potential Energy -3843.89039594 Eh
Kinetic Energy 1919.66876067 Eh
Virial Ratio 2.00237170
Dispersion correction -0.011887187 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.56609 -6.46549 -0.89940
y -2.43158 2.98644 0.55486
z -3.60760 3.42416 -0.18343
μ [Debye] 2.72630

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22163527 Eh
Final Single Point Energy -1924.23352246
Nuclear Repulsion 1270.37632234 Eh
Dispersion correction -0.011887187 Eh

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