GENERAL INFO

Title: Thiometon_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390601
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 1.832670
S1 P4 2.094294
S2 C8 1.815038
S2 C9 1.815741
S3 P4 1.913386
P4 O6 1.607435
P4 O5 1.594688
O5 C11 1.422402
O6 C12 1.421993
C7 H14 1.089694
C7 H13 1.088483
C7 C8 1.517492
C8 H15 1.090834
C8 H16 1.090459
C9 C10 1.516864
C9 H18 1.091612
C9 H17 1.091291
C10 H19 1.089253
C10 H21 1.091373
C10 H20 1.089285
C11 H23 1.091850
C11 H24 1.086999
C11 H22 1.089654
C12 H25 1.090459
C12 H27 1.086877
C12 H26 1.091511

Total SCF energy

Value Units
Total Energy -1924.22061655 Eh
Nuclear Repulsion 1265.20562601 Eh
Electronic Energy -3189.42624256 Eh
One Electron Energy -5169.55181709 Eh
Two Electron Energy 1980.12557453 Eh
Potential Energy -3843.89668834 Eh
Kinetic Energy 1919.67607179 Eh
Virial Ratio 2.00236735
Dispersion correction -0.011768938 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.06344 -6.88319 -0.81975
y -1.06878 1.61942 0.55064
z -0.17978 0.15701 -0.02277
μ [Debye] 2.51076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22061655 Eh
Final Single Point Energy -1924.23238549
Nuclear Repulsion 1265.20562601 Eh
Dispersion correction -0.011768938 Eh

Report data Creative Commons License
This HTML file Creative Commons License