GENERAL INFO

Title: Thiometon_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390631
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 1.832044
S1 P4 2.097027
S2 C8 1.810708
S2 C9 1.817798
S3 P4 1.915351
P4 O5 1.595200
P4 O6 1.608403
O5 C11 1.422784
O6 C12 1.421633
C7 H14 1.089418
C7 H13 1.088808
C7 C8 1.516110
C8 H15 1.090882
C8 H16 1.090103
C9 H18 1.091242
C9 H17 1.091056
C9 C10 1.516650
C10 H21 1.091086
C10 H20 1.088851
C10 H19 1.089209
C11 H24 1.091879
C11 H22 1.087131
C11 H23 1.089939
C12 H27 1.090647
C12 H26 1.087118
C12 H25 1.091960

Total SCF energy

Value Units
Total Energy -1924.22175350 Eh
Nuclear Repulsion 1268.71131883 Eh
Electronic Energy -3192.93307233 Eh
One Electron Energy -5176.52615787 Eh
Two Electron Energy 1983.59308554 Eh
Potential Energy -3843.88776328 Eh
Kinetic Energy 1919.66600978 Eh
Virial Ratio 2.00237320
Dispersion correction -0.011828269 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.72461 -6.61597 -0.89136
y -2.31178 2.87691 0.56513
z -3.29675 3.13016 -0.16659
μ [Debye] 2.71586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2217535 Eh
Final Single Point Energy -1924.23358177
Nuclear Repulsion 1268.71131883 Eh
Dispersion correction -0.011828269 Eh

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