GENERAL INFO

Title: Thiometon_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390568
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 1.829820
S1 P4 2.085808
S2 C9 1.818515
S2 C8 1.810856
S3 P4 1.916169
P4 O6 1.604396
P4 O5 1.615536
O5 C11 1.425098
O6 C12 1.422576
C7 C8 1.516295
C7 H13 1.089900
C7 H14 1.089301
C8 H16 1.090354
C8 H15 1.089564
C9 C10 1.516955
C9 H18 1.091175
C9 H17 1.091131
C10 H19 1.090952
C10 H20 1.089066
C10 H21 1.089671
C11 H24 1.087298
C11 H22 1.090612
C11 H23 1.091665
C12 H26 1.091199
C12 H25 1.091811
C12 H27 1.087452

Total SCF energy

Value Units
Total Energy -1924.21897161 Eh
Nuclear Repulsion 1282.52699828 Eh
Electronic Energy -3206.74596989 Eh
One Electron Energy -5204.12540476 Eh
Two Electron Energy 1997.37943487 Eh
Potential Energy -3843.87938586 Eh
Kinetic Energy 1919.66041424 Eh
Virial Ratio 2.00237467
Dispersion correction -0.012667348 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.99218 -5.87059 -0.87841
y -1.62041 2.08013 0.45972
z 8.56024 -7.86007 0.70017
μ [Debye] 3.08511

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21897161 Eh
Final Single Point Energy -1924.23163896
Nuclear Repulsion 1282.52699828 Eh
Dispersion correction -0.012667348 Eh

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