GENERAL INFO

Title: Thiometon_CONF117_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390644
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 2.081549
S1 C7 1.829745
S2 C9 1.818003
S2 C8 1.810019
S3 P4 1.923362
P4 O6 1.597848
P4 O5 1.608639
O5 C11 1.420048
O6 C12 1.425074
C7 H14 1.088761
C7 C8 1.515587
C7 H13 1.089884
C8 H16 1.091040
C8 H15 1.091163
C9 C10 1.518649
C9 H17 1.090963
C9 H18 1.090582
C10 H21 1.089443
C10 H19 1.090055
C10 H20 1.090109
C11 H23 1.092740
C11 H22 1.087180
C11 H24 1.091023
C12 H27 1.090553
C12 H25 1.091124
C12 H26 1.086895

Total SCF energy

Value Units
Total Energy -1924.22224135 Eh
Nuclear Repulsion 1253.66825000 Eh
Electronic Energy -3177.89049135 Eh
One Electron Energy -5146.47061743 Eh
Two Electron Energy 1968.58012608 Eh
Potential Energy -3843.89556848 Eh
Kinetic Energy 1919.67332712 Eh
Virial Ratio 2.00236963
Dispersion correction -0.011089456 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.39426 -10.04763 -0.65337
y -6.87998 6.73579 -0.14418
z 2.32514 -2.07151 0.25363
μ [Debye] 1.81878

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22224135 Eh
Final Single Point Energy -1924.23333081
Nuclear Repulsion 1253.66825 Eh
Dispersion correction -0.011089456 Eh

Report data Creative Commons License
This HTML file Creative Commons License