GENERAL INFO

Title: Thiometon_CONF203_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390610
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 2.098702
S1 C7 1.817890
S2 C8 1.804025
S2 C9 1.813739
S3 P4 1.922587
P4 O6 1.596994
P4 O5 1.599742
O5 C11 1.420620
O6 C12 1.421796
C7 H13 1.090773
C7 C8 1.519219
C7 H14 1.090940
C8 H16 1.093517
C8 H15 1.090702
C9 H17 1.091397
C9 C10 1.519383
C9 H18 1.092219
C10 H20 1.089383
C10 H19 1.089875
C10 H21 1.089600
C11 H22 1.091024
C11 H24 1.092403
C11 H23 1.086917
C12 H27 1.091606
C12 H25 1.092988
C12 H26 1.086904

Total SCF energy

Value Units
Total Energy -1924.22038428 Eh
Nuclear Repulsion 1277.26819937 Eh
Electronic Energy -3201.48858365 Eh
One Electron Energy -5193.71194338 Eh
Two Electron Energy 1992.22335973 Eh
Potential Energy -3843.89630418 Eh
Kinetic Energy 1919.67591990 Eh
Virial Ratio 2.00236731
Dispersion correction -0.011524575 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.09962 -16.11938 0.98024
y 1.70250 -1.29586 0.40664
z -1.60463 2.10189 0.49727
μ [Debye] 2.97890

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22038428 Eh
Final Single Point Energy -1924.23190885
Nuclear Repulsion 1277.26819937 Eh
Dispersion correction -0.011524575 Eh

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