GENERAL INFO

Title: Thiometon_CONF84_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390545
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 1.818479
S1 P4 2.084842
S2 C8 1.804859
S2 C9 1.814844
S3 P4 1.925768
P4 O6 1.604578
P4 O5 1.600661
O5 C11 1.424497
O6 C12 1.422467
C7 H14 1.091295
C7 H13 1.090979
C7 C8 1.520455
C8 H15 1.093512
C8 H16 1.090964
C9 H17 1.091723
C9 H18 1.090273
C9 C10 1.517826
C10 H20 1.090295
C10 H19 1.089484
C10 H21 1.089857
C11 H22 1.090618
C11 H23 1.087083
C11 H24 1.091584
C12 H27 1.091516
C12 H25 1.090231
C12 H26 1.087608

Total SCF energy

Value Units
Total Energy -1924.22021226 Eh
Nuclear Repulsion 1306.39869366 Eh
Electronic Energy -3230.61890591 Eh
One Electron Energy -5252.33452607 Eh
Two Electron Energy 2021.71562015 Eh
Potential Energy -3843.90285840 Eh
Kinetic Energy 1919.68264615 Eh
Virial Ratio 2.00236371
Dispersion correction -0.012532960 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.10372 -8.94464 0.15908
y -7.81504 7.84379 0.02876
z -1.54224 1.59506 0.05282
μ [Debye] 0.43228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22021226 Eh
Final Single Point Energy -1924.23274522
Nuclear Repulsion 1306.39869366 Eh
Dispersion correction -0.012532960 Eh

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