GENERAL INFO

Title: Thiometon_CONF68_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390556
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 2.076093
S1 C7 1.831591
S2 C9 1.816684
S2 C8 1.814056
S3 P4 1.926463
P4 O5 1.607008
P4 O6 1.599501
O5 C11 1.421476
O6 C12 1.425305
C7 H14 1.087470
C7 C8 1.516646
C7 H13 1.089842
C8 H16 1.091046
C8 H15 1.090289
C9 H17 1.091540
C9 H18 1.091380
C9 C10 1.517916
C10 H20 1.091556
C10 H19 1.089405
C10 H21 1.088984
C11 H23 1.090841
C11 H22 1.092137
C11 H24 1.087218
C12 H27 1.090661
C12 H25 1.087008
C12 H26 1.090616

Total SCF energy

Value Units
Total Energy -1924.22115781 Eh
Nuclear Repulsion 1268.56918129 Eh
Electronic Energy -3192.79033910 Eh
One Electron Energy -5176.30910623 Eh
Two Electron Energy 1983.51876713 Eh
Potential Energy -3843.89654435 Eh
Kinetic Energy 1919.67538654 Eh
Virial Ratio 2.00236799
Dispersion correction -0.011827682 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.18690 -6.87184 -0.68494
y -7.19136 6.94004 -0.25132
z -0.24334 0.43378 0.19043
μ [Debye] 1.91661

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22115781 Eh
Final Single Point Energy -1924.23298549
Nuclear Repulsion 1268.56918129 Eh
Dispersion correction -0.011827682 Eh

Report data Creative Commons License
This HTML file Creative Commons License