GENERAL INFO

Title: Thiometon_CONF81_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390547
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 2.100220
S1 C7 1.826727
S2 C8 1.811046
S2 C9 1.816002
S3 P4 1.909757
P4 O5 1.597417
P4 O6 1.607968
O5 C11 1.422608
O6 C12 1.422107
C7 H14 1.089422
C7 H13 1.090745
C7 C8 1.516040
C8 H15 1.090821
C8 H16 1.090979
C9 H18 1.091956
C9 C10 1.517498
C9 H17 1.091103
C10 H20 1.091316
C10 H21 1.089995
C10 H19 1.088734
C11 H22 1.092011
C11 H24 1.089631
C11 H23 1.087042
C12 H26 1.091649
C12 H27 1.086925
C12 H25 1.090678

Total SCF energy

Value Units
Total Energy -1924.22091094 Eh
Nuclear Repulsion 1250.42132241 Eh
Electronic Energy -3174.64223335 Eh
One Electron Energy -5139.92400526 Eh
Two Electron Energy 1965.28177191 Eh
Potential Energy -3843.89061529 Eh
Kinetic Energy 1919.66970435 Eh
Virial Ratio 2.00237083
Dispersion correction -0.011012873 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.52246 -12.53578 -0.01331
y 10.30684 -8.60993 1.69692
z 4.38966 -4.02612 0.36354
μ [Debye] 4.41122

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22091094 Eh
Final Single Point Energy -1924.23192381
Nuclear Repulsion 1250.42132241 Eh
Dispersion correction -0.011012873 Eh

Report data Creative Commons License
This HTML file Creative Commons License