GENERAL INFO

Title: Thiometon_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390585
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 1.818747
S1 P4 2.099173
S2 C8 1.804862
S2 C9 1.815831
S3 P4 1.917550
P4 O6 1.609453
P4 O5 1.590880
O5 C11 1.423512
O6 C12 1.421498
C7 C8 1.519111
C7 H13 1.091819
C7 H14 1.091843
C8 H15 1.091186
C8 H16 1.092985
C9 H17 1.091239
C9 C10 1.517010
C9 H18 1.090880
C10 H20 1.090648
C10 H19 1.091251
C10 H21 1.089403
C11 H23 1.087057
C11 H24 1.090606
C11 H22 1.089910
C12 H27 1.087390
C12 H25 1.090624
C12 H26 1.092211

Total SCF energy

Value Units
Total Energy -1924.22030225 Eh
Nuclear Repulsion 1314.62226646 Eh
Electronic Energy -3238.84256871 Eh
One Electron Energy -5268.73309432 Eh
Two Electron Energy 2029.89052561 Eh
Potential Energy -3843.89614746 Eh
Kinetic Energy 1919.67584521 Eh
Virial Ratio 2.00236730
Dispersion correction -0.012719869 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.34757 -10.37345 -0.02588
y 1.40277 -0.56796 0.83481
z -0.17106 -0.05076 -0.22182
μ [Debye] 2.19652

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22030225 Eh
Final Single Point Energy -1924.23302212
Nuclear Repulsion 1314.62226646 Eh
Dispersion correction -0.012719869 Eh

Report data Creative Commons License
This HTML file Creative Commons License