GENERAL INFO

Title: Thiometon_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390587
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 1.817469
S1 P4 2.085090
S2 C8 1.805512
S2 C9 1.815614
S3 P4 1.927419
P4 O6 1.604516
P4 O5 1.603172
O5 C11 1.423624
O6 C12 1.420785
C7 H14 1.091582
C7 H13 1.091282
C7 C8 1.518615
C8 H15 1.092889
C8 H16 1.090836
C9 H17 1.090781
C9 C10 1.517427
C9 H18 1.091241
C10 H20 1.090254
C10 H19 1.088986
C10 H21 1.091245
C11 H24 1.087021
C11 H23 1.090538
C11 H22 1.091777
C12 H26 1.091104
C12 H27 1.088135
C12 H25 1.088382

Total SCF energy

Value Units
Total Energy -1924.21899226 Eh
Nuclear Repulsion 1300.69906927 Eh
Electronic Energy -3224.91806153 Eh
One Electron Energy -5240.94947383 Eh
Two Electron Energy 2016.03141230 Eh
Potential Energy -3843.89625059 Eh
Kinetic Energy 1919.67725834 Eh
Virial Ratio 2.00236588
Dispersion correction -0.012360489 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.14444 -10.91822 0.22622
y -7.48859 7.30896 -0.17963
z -3.22997 3.10402 -0.12595
μ [Debye] 0.80100

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21899226 Eh
Final Single Point Energy -1924.23135274
Nuclear Repulsion 1300.69906927 Eh
Dispersion correction -0.012360489 Eh

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