GENERAL INFO

Title: Thiometon_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390595
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 1.831485
S1 P4 2.102110
S2 C9 1.822687
S2 C8 1.811023
S3 P4 1.913826
P4 O6 1.595765
P4 O5 1.608532
O5 C11 1.421042
O6 C12 1.422542
C7 C8 1.515489
C7 H13 1.089657
C7 H14 1.088135
C8 H16 1.091177
C8 H15 1.090686
C9 H17 1.090922
C9 H18 1.091289
C9 C10 1.517913
C10 H19 1.091463
C10 H21 1.089468
C10 H20 1.089207
C11 H23 1.092544
C11 H22 1.087214
C11 H24 1.090943
C12 H27 1.089940
C12 H25 1.087019
C12 H26 1.092069

Total SCF energy

Value Units
Total Energy -1924.21984401 Eh
Nuclear Repulsion 1265.53292612 Eh
Electronic Energy -3189.75277013 Eh
One Electron Energy -5170.11526730 Eh
Two Electron Energy 1980.36249717 Eh
Potential Energy -3843.88114713 Eh
Kinetic Energy 1919.66130312 Eh
Virial Ratio 2.00237466
Dispersion correction -0.011781272 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.70756 -7.52246 -0.81490
y -0.42516 1.07562 0.65046
z -1.54682 1.51089 -0.03593
μ [Debye] 2.65183

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21984401 Eh
Final Single Point Energy -1924.23162528
Nuclear Repulsion 1265.53292612 Eh
Dispersion correction -0.011781272 Eh

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