GENERAL INFO

Title: Thiometon_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390607
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 1.836208
S1 P4 2.091272
S2 C8 1.814856
S2 C9 1.816142
S3 P4 1.914501
P4 O6 1.607494
P4 O5 1.596438
O5 C11 1.423762
O6 C12 1.423177
C7 H14 1.089643
C7 H13 1.088566
C7 C8 1.517078
C8 H15 1.090737
C8 H16 1.090119
C9 H18 1.091672
C9 H17 1.091304
C9 C10 1.517596
C10 H21 1.089494
C10 H19 1.089569
C10 H20 1.091429
C11 H22 1.089776
C11 H24 1.087164
C11 H23 1.091687
C12 H27 1.090598
C12 H26 1.087086
C12 H25 1.091683

Total SCF energy

Value Units
Total Energy -1924.22015718 Eh
Nuclear Repulsion 1269.39815541 Eh
Electronic Energy -3193.61831259 Eh
One Electron Energy -5177.95272690 Eh
Two Electron Energy 1984.33441431 Eh
Potential Energy -3843.88515315 Eh
Kinetic Energy 1919.66499597 Eh
Virial Ratio 2.00237289
Dispersion correction -0.012024688 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.52605 -6.38798 -0.86193
y -0.74927 1.31176 0.56249
z 2.89645 -2.61819 0.27826
μ [Debye] 2.71002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22015718 Eh
Final Single Point Energy -1924.23218187
Nuclear Repulsion 1269.39815541 Eh
Dispersion correction -0.012024688 Eh

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