GENERAL INFO

Title: Thiometon_CONF72_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390551
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 2.100170
S1 C7 1.831542
S2 C9 1.817500
S2 C8 1.810866
S3 P4 1.913388
P4 O5 1.608475
P4 O6 1.596002
O5 C11 1.421494
O6 C12 1.422722
C7 H14 1.088643
C7 C8 1.516590
C7 H13 1.089477
C8 H16 1.090841
C8 H15 1.090840
C9 H17 1.090857
C9 C10 1.518690
C9 H18 1.090589
C10 H20 1.089889
C10 H21 1.089727
C10 H19 1.089833
C11 H24 1.092301
C11 H23 1.087081
C11 H22 1.090619
C12 H27 1.087063
C12 H25 1.092096
C12 H26 1.089933

Total SCF energy

Value Units
Total Energy -1924.22141969 Eh
Nuclear Repulsion 1253.64524756 Eh
Electronic Energy -3177.86666725 Eh
One Electron Energy -5146.40589511 Eh
Two Electron Energy 1968.53922786 Eh
Potential Energy -3843.87932410 Eh
Kinetic Energy 1919.65790441 Eh
Virial Ratio 2.00237725
Dispersion correction -0.011036875 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.02875 -9.80576 -0.77701
y -0.77390 1.42730 0.65339
z -0.41395 0.42143 0.00748
μ [Debye] 2.58055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22141969 Eh
Final Single Point Energy -1924.23245657
Nuclear Repulsion 1253.64524756 Eh
Dispersion correction -0.011036875 Eh

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