GENERAL INFO

Title: Thiometon_CONF161_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390625
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 2.079504
S1 C7 1.821278
S2 C8 1.810405
S2 C9 1.817726
S3 P4 1.922068
P4 O5 1.607466
P4 O6 1.601805
O5 C11 1.422246
O6 C12 1.424651
C7 H13 1.091246
C7 H14 1.090248
C7 C8 1.516330
C8 H16 1.092480
C8 H15 1.091398
C9 H18 1.088152
C9 H17 1.091367
C9 C10 1.518698
C10 H21 1.089653
C10 H19 1.090015
C10 H20 1.089941
C11 H23 1.092068
C11 H24 1.090836
C11 H22 1.087104
C12 H27 1.090717
C12 H25 1.087141
C12 H26 1.090655

Total SCF energy

Value Units
Total Energy -1924.22077994 Eh
Nuclear Repulsion 1286.33136560 Eh
Electronic Energy -3210.55214554 Eh
One Electron Energy -5211.92551836 Eh
Two Electron Energy 2001.37337282 Eh
Potential Energy -3843.90558946 Eh
Kinetic Energy 1919.68480952 Eh
Virial Ratio 2.00236287
Dispersion correction -0.011625810 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.98233 -5.63555 -0.65322
y -5.77994 5.62687 -0.15308
z -6.52823 6.19971 -0.32852
μ [Debye] 1.89880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22077994 Eh
Final Single Point Energy -1924.23240575
Nuclear Repulsion 1286.3313656 Eh
Dispersion correction -0.011625810 Eh

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