GENERAL INFO

Title: Thiometon_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390573
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 1.818511
S1 P4 2.104882
S2 C8 1.805470
S2 C9 1.815531
S3 P4 1.913179
P4 O5 1.596962
P4 O6 1.605191
O5 C11 1.421246
O6 C12 1.423883
C7 H13 1.090298
C7 H14 1.091365
C7 C8 1.521244
C8 H15 1.093997
C8 H16 1.090910
C9 H17 1.091959
C9 H18 1.090249
C9 C10 1.518199
C10 H20 1.090343
C10 H19 1.089679
C10 H21 1.090198
C11 H24 1.087067
C11 H23 1.091932
C11 H22 1.090079
C12 H27 1.090643
C12 H25 1.090186
C12 H26 1.087017

Total SCF energy

Value Units
Total Energy -1924.21860427 Eh
Nuclear Repulsion 1308.63101592 Eh
Electronic Energy -3232.84962020 Eh
One Electron Energy -5256.76553383 Eh
Two Electron Energy 2023.91591363 Eh
Potential Energy -3843.89779651 Eh
Kinetic Energy 1919.67919223 Eh
Virial Ratio 2.00236467
Dispersion correction -0.012459602 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.66129 -8.65948 0.00180
y -1.31597 2.17984 0.86387
z -5.03539 4.76533 -0.27007
μ [Debye] 2.30059

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21860427 Eh
Final Single Point Energy -1924.23106388
Nuclear Repulsion 1308.63101592 Eh
Dispersion correction -0.012459602 Eh

Report data Creative Commons License
This HTML file Creative Commons License