GENERAL INFO

Title: Thiometon_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390565
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 1.827275
S1 P4 2.077928
S2 C9 1.817879
S2 C8 1.810841
S3 P4 1.925877
P4 O5 1.599810
P4 O6 1.606693
O5 C11 1.425792
O6 C12 1.421449
C7 C8 1.516178
C7 H13 1.089813
C7 H14 1.089112
C8 H16 1.090318
C8 H15 1.090286
C9 C10 1.516716
C9 H18 1.091008
C9 H17 1.091108
C10 H19 1.089060
C10 H20 1.089253
C10 H21 1.091008
C11 H23 1.086766
C11 H24 1.090986
C11 H22 1.090492
C12 H25 1.090570
C12 H27 1.086970
C12 H26 1.091562

Total SCF energy

Value Units
Total Energy -1924.22375904 Eh
Nuclear Repulsion 1278.36868333 Eh
Electronic Energy -3202.59244237 Eh
One Electron Energy -5195.88114749 Eh
Two Electron Energy 1993.28870511 Eh
Potential Energy -3843.89972415 Eh
Kinetic Energy 1919.67596511 Eh
Virial Ratio 2.00236904
Dispersion correction -0.012182315 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.89407 -6.64645 -0.75238
y -7.02174 6.78525 -0.23650
z 3.64196 -3.51497 0.12699
μ [Debye] 2.03046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22375904 Eh
Final Single Point Energy -1924.23594136
Nuclear Repulsion 1278.36868333 Eh
Dispersion correction -0.012182315 Eh

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