GENERAL INFO

Title: Thiometon_CONF64_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390560
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 1.834095
S1 P4 2.075061
S2 C8 1.814006
S2 C9 1.817144
S3 P4 1.926166
P4 O5 1.598738
P4 O6 1.606448
O5 C11 1.425343
O6 C12 1.422815
C7 H14 1.089680
C7 H13 1.087721
C7 C8 1.516763
C8 H15 1.090846
C8 H16 1.090209
C9 C10 1.517852
C9 H18 1.091615
C9 H17 1.091323
C10 H21 1.089388
C10 H20 1.091570
C10 H19 1.089076
C11 H23 1.090714
C11 H22 1.090525
C11 H24 1.087030
C12 H26 1.087076
C12 H27 1.090644
C12 H25 1.091910

Total SCF energy

Value Units
Total Energy -1924.22094209 Eh
Nuclear Repulsion 1269.66149336 Eh
Electronic Energy -3193.88243545 Eh
One Electron Energy -5178.49898296 Eh
Two Electron Energy 1984.61654751 Eh
Potential Energy -3843.89623850 Eh
Kinetic Energy 1919.67529640 Eh
Virial Ratio 2.00236792
Dispersion correction -0.011880245 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.51907 -7.18683 -0.66776
y -6.39054 6.13749 -0.25305
z 3.09410 -2.83326 0.26085
μ [Debye] 1.93239

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22094209 Eh
Final Single Point Energy -1924.23282234
Nuclear Repulsion 1269.66149336 Eh
Dispersion correction -0.011880245 Eh

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