GENERAL INFO

Title: Thiometon_CONF123_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390640
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 2.082609
S1 C7 1.830376
S2 C8 1.811211
S2 C9 1.817814
S3 P4 1.923886
P4 O5 1.598060
P4 O6 1.609026
O5 C11 1.425355
O6 C12 1.419463
C7 H14 1.089804
C7 H13 1.088644
C7 C8 1.516418
C8 H16 1.090930
C8 H15 1.090788
C9 H17 1.090474
C9 C10 1.518480
C9 H18 1.090839
C10 H20 1.089803
C10 H21 1.089981
C10 H19 1.089918
C11 H22 1.086934
C11 H23 1.091189
C11 H24 1.090571
C12 H25 1.091029
C12 H27 1.087341
C12 H26 1.092943

Total SCF energy

Value Units
Total Energy -1924.22212614 Eh
Nuclear Repulsion 1256.47956785 Eh
Electronic Energy -3180.70169399 Eh
One Electron Energy -5152.10199496 Eh
Two Electron Energy 1971.40030098 Eh
Potential Energy -3843.89179920 Eh
Kinetic Energy 1919.66967307 Eh
Virial Ratio 2.00237148
Dispersion correction -0.011177847 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.68694 -9.39540 -0.70846
y -7.90454 7.67080 -0.23374
z -1.00160 0.97699 -0.02461
μ [Debye] 1.89726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22212614 Eh
Final Single Point Energy -1924.23330398
Nuclear Repulsion 1256.47956785 Eh
Dispersion correction -0.011177847 Eh

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