GENERAL INFO

Title: Thiometon_CONF86_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390543
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 2.078172
S1 C7 1.831339
S2 C9 1.822004
S2 C8 1.811705
S3 P4 1.926926
P4 O5 1.607397
P4 O6 1.598797
O5 C11 1.421284
O6 C12 1.425975
C7 H14 1.087543
C7 C8 1.515354
C7 H13 1.089569
C8 H16 1.091200
C8 H15 1.090494
C9 H17 1.090865
C9 H18 1.091076
C9 C10 1.518475
C10 H20 1.091313
C10 H19 1.089183
C10 H21 1.088541
C11 H24 1.090800
C11 H23 1.092243
C11 H22 1.087141
C12 H27 1.090767
C12 H25 1.086929
C12 H26 1.090665

Total SCF energy

Value Units
Total Energy -1924.22086231 Eh
Nuclear Repulsion 1267.03087384 Eh
Electronic Energy -3191.25173615 Eh
One Electron Energy -5173.18611072 Eh
Two Electron Energy 1981.93437457 Eh
Potential Energy -3843.89450999 Eh
Kinetic Energy 1919.67364767 Eh
Virial Ratio 2.00236874
Dispersion correction -0.011727426 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.32984 -7.07232 -0.74247
y -6.88053 6.68057 -0.19996
z -0.60532 0.76347 0.15815
μ [Debye] 1.99538

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22086231 Eh
Final Single Point Energy -1924.23258974
Nuclear Repulsion 1267.03087384 Eh
Dispersion correction -0.011727426 Eh

Report data Creative Commons License
This HTML file Creative Commons License