GENERAL INFO

Title: Thiometon_CONF239_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390606
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 2.084557
S1 C7 1.834918
S2 C9 1.816861
S2 C8 1.811338
S3 P4 1.910515
P4 O6 1.604224
P4 O5 1.605905
O5 C11 1.423218
O6 C12 1.422805
C7 H13 1.089360
C7 H14 1.090110
C7 C8 1.515670
C8 H15 1.090895
C8 H16 1.089095
C9 H17 1.091336
C9 H18 1.091381
C9 C10 1.517594
C10 H19 1.089781
C10 H20 1.089319
C10 H21 1.091011
C11 H24 1.087006
C11 H23 1.090240
C11 H22 1.092524
C12 H25 1.090531
C12 H26 1.092330
C12 H27 1.086905

Total SCF energy

Value Units
Total Energy -1924.22201979 Eh
Nuclear Repulsion 1272.55633522 Eh
Electronic Energy -3196.77835500 Eh
One Electron Energy -5183.80518113 Eh
Two Electron Energy 1987.02682612 Eh
Potential Energy -3843.88232053 Eh
Kinetic Energy 1919.66030074 Eh
Virial Ratio 2.00237632
Dispersion correction -0.012724673 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.39248 -11.76651 0.62597
y 5.26920 -4.63745 0.63175
z 9.28116 -8.75059 0.53057
μ [Debye] 2.63227

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22201979 Eh
Final Single Point Energy -1924.23474446
Nuclear Repulsion 1272.55633522 Eh
Dispersion correction -0.012724673 Eh

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