GENERAL INFO

Title: Thiometon_CONF102_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390648
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 P4 2.079862
S1 C7 1.827746
S2 C8 1.816039
S2 C9 1.814611
S3 P4 1.921905
P4 O6 1.600953
P4 O5 1.607975
O5 C11 1.421638
O6 C12 1.425600
C7 C8 1.516961
C7 H13 1.089651
C7 H14 1.089617
C8 H16 1.090325
C8 H15 1.091259
C9 H18 1.091840
C9 H17 1.091431
C9 C10 1.517404
C10 H20 1.090310
C10 H19 1.091316
C10 H21 1.089272
C11 H22 1.091935
C11 H24 1.087187
C11 H23 1.090878
C12 H26 1.086982
C12 H25 1.090965
C12 H27 1.090709

Total SCF energy

Value Units
Total Energy -1924.22105187 Eh
Nuclear Repulsion 1249.12833128 Eh
Electronic Energy -3173.34938315 Eh
One Electron Energy -5137.48087513 Eh
Two Electron Energy 1964.13149198 Eh
Potential Energy -3843.89480398 Eh
Kinetic Energy 1919.67375211 Eh
Virial Ratio 2.00236879
Dispersion correction -0.010967356 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.94547 -11.01953 -0.07406
y 4.42127 -3.53631 0.88496
z -2.52999 2.44553 -0.08446
μ [Debye] 2.26744

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22105187 Eh
Final Single Point Energy -1924.23201923
Nuclear Repulsion 1249.12833128 Eh
Dispersion correction -0.010967356 Eh

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