GENERAL INFO

Title: Thiometon_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390594
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 2.099251
S1 C7 1.831902
S2 C9 1.817174
S2 C8 1.813824
S3 P4 1.913547
P4 O6 1.595844
P4 O5 1.608767
O5 C11 1.421429
O6 C12 1.422780
C7 H14 1.087603
C7 C8 1.516941
C7 H13 1.089664
C8 H16 1.091130
C8 H15 1.090684
C9 H17 1.091623
C9 H18 1.091397
C9 C10 1.517216
C10 H19 1.091211
C10 H21 1.089025
C10 H20 1.088542
C11 H24 1.092181
C11 H23 1.087033
C11 H22 1.090600
C12 H25 1.089858
C12 H26 1.087032
C12 H27 1.091940

Total SCF energy

Value Units
Total Energy -1924.22033009 Eh
Nuclear Repulsion 1265.89374284 Eh
Electronic Energy -3190.11407294 Eh
One Electron Energy -5170.89302289 Eh
Two Electron Energy 1980.77894995 Eh
Potential Energy -3843.88684256 Eh
Kinetic Energy 1919.66651246 Eh
Virial Ratio 2.00237219
Dispersion correction -0.011827902 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.41920 -7.18785 -0.76865
y -0.87984 1.49199 0.61215
z -0.78323 0.84681 0.06358
μ [Debye] 2.50285

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22033009 Eh
Final Single Point Energy -1924.232158
Nuclear Repulsion 1265.89374284 Eh
Dispersion correction -0.011827902 Eh

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