GENERAL INFO

Title: Thiometon_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390550
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 1.829135
S1 P4 2.103324
S2 C8 1.809758
S2 C9 1.817636
S3 P4 1.914683
P4 O5 1.595035
P4 O6 1.607947
O5 C11 1.422933
O6 C12 1.419751
C7 H14 1.089587
C7 H13 1.088609
C7 C8 1.516010
C8 H15 1.090876
C8 H16 1.090881
C9 C10 1.518224
C9 H18 1.090805
C9 H17 1.090325
C10 H19 1.089786
C10 H20 1.089921
C10 H21 1.089598
C11 H24 1.092073
C11 H22 1.087170
C11 H23 1.090003
C12 H27 1.090795
C12 H26 1.087068
C12 H25 1.092411

Total SCF energy

Value Units
Total Energy -1924.22094639 Eh
Nuclear Repulsion 1257.89867926 Eh
Electronic Energy -3182.11962565 Eh
One Electron Energy -5154.88620436 Eh
Two Electron Energy 1972.76657871 Eh
Potential Energy -3843.88834094 Eh
Kinetic Energy 1919.66739454 Eh
Virial Ratio 2.00237205
Dispersion correction -0.011231324 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.73408 -9.51387 -0.77979
y -1.47739 2.09394 0.61654
z -3.12780 2.93491 -0.19289
μ [Debye] 2.57387

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22094639 Eh
Final Single Point Energy -1924.23217772
Nuclear Repulsion 1257.89867926 Eh
Dispersion correction -0.011231324 Eh

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