GENERAL INFO

Title: Thiometon_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390599
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 1.826150
S1 P4 2.099257
S2 C9 1.823993
S2 C8 1.810786
S3 P4 1.914018
P4 O6 1.606835
P4 O5 1.597309
O5 C11 1.423377
O6 C12 1.422253
C7 C8 1.515060
C7 H13 1.090046
C7 H14 1.089442
C8 H16 1.090892
C8 H15 1.091308
C9 C10 1.518175
C9 H17 1.090565
C9 H18 1.091837
C10 H19 1.091319
C10 H20 1.089194
C10 H21 1.089325
C11 H22 1.089792
C11 H24 1.087102
C11 H23 1.091943
C12 H25 1.091785
C12 H27 1.090609
C12 H26 1.087092

Total SCF energy

Value Units
Total Energy -1924.22136389 Eh
Nuclear Repulsion 1271.33301181 Eh
Electronic Energy -3195.55437570 Eh
One Electron Energy -5181.72104432 Eh
Two Electron Energy 1986.16666862 Eh
Potential Energy -3843.88815378 Eh
Kinetic Energy 1919.66678989 Eh
Virial Ratio 2.00237259
Dispersion correction -0.011979808 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.18716 -7.08263 -0.89547
y -0.65289 1.25122 0.59834
z -2.99682 2.75588 -0.24094
μ [Debye] 2.80512

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22136389 Eh
Final Single Point Energy -1924.2333437
Nuclear Repulsion 1271.33301181 Eh
Dispersion correction -0.011979808 Eh

Report data Creative Commons License
This HTML file Creative Commons License