GENERAL INFO

Title: Thiometon_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390591
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 2.101505
S1 C7 1.830886
S2 C8 1.811301
S2 C9 1.822822
S3 P4 1.913743
P4 O5 1.594312
P4 O6 1.607633
O5 C11 1.422157
O6 C12 1.420839
C7 H14 1.089552
C7 H13 1.088342
C7 C8 1.515313
C8 H16 1.090696
C8 H15 1.091131
C9 C10 1.518172
C9 H18 1.090798
C9 H17 1.091345
C10 H20 1.089000
C10 H19 1.089282
C10 H21 1.091427
C11 H24 1.092061
C11 H22 1.087068
C11 H23 1.089823
C12 H26 1.087137
C12 H27 1.090649
C12 H25 1.092217

Total SCF energy

Value Units
Total Energy -1924.21990155 Eh
Nuclear Repulsion 1265.37183926 Eh
Electronic Energy -3189.59174081 Eh
One Electron Energy -5169.79080392 Eh
Two Electron Energy 1980.19906311 Eh
Potential Energy -3843.88943423 Eh
Kinetic Energy 1919.66953269 Eh
Virial Ratio 2.00237039
Dispersion correction -0.011746504 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.94021 -7.76440 -0.82419
y 0.00646 0.64638 0.65285
z -0.15514 0.20662 0.05148
μ [Debye] 2.67571

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21990155 Eh
Final Single Point Energy -1924.23164805
Nuclear Repulsion 1265.37183926 Eh
Dispersion correction -0.011746504 Eh

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