GENERAL INFO

Title: Thiometon_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390617
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 1.828202
S1 P4 2.077970
S2 C9 1.816428
S2 C8 1.814469
S3 P4 1.924342
P4 O5 1.600309
P4 O6 1.607028
O5 C11 1.425474
O6 C12 1.422188
C7 C8 1.517253
C7 H13 1.090376
C7 H14 1.088762
C8 H16 1.090450
C8 H15 1.091082
C9 H17 1.091575
C9 H18 1.091694
C9 C10 1.517124
C10 H19 1.091501
C10 H21 1.089022
C10 H20 1.088965
C11 H22 1.086831
C11 H23 1.090816
C11 H24 1.090532
C12 H26 1.091626
C12 H25 1.090473
C12 H27 1.086904

Total SCF energy

Value Units
Total Energy -1924.22233233 Eh
Nuclear Repulsion 1270.67363571 Eh
Electronic Energy -3194.89596804 Eh
One Electron Energy -5180.51738755 Eh
Two Electron Energy 1985.62141951 Eh
Potential Energy -3843.89911718 Eh
Kinetic Energy 1919.67678485 Eh
Virial Ratio 2.00236787
Dispersion correction -0.011832948 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.37336 -7.05352 -0.68016
y -7.11025 6.87592 -0.23433
z 1.37398 -1.17613 0.19785
μ [Debye] 1.89645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22233233 Eh
Final Single Point Energy -1924.23416528
Nuclear Repulsion 1270.67363571 Eh
Dispersion correction -0.011832948 Eh

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