GENERAL INFO

Title: Thiometon_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390608
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 1.832660
S1 P4 2.094199
S2 C8 1.814786
S2 C9 1.815516
S3 P4 1.913191
P4 O6 1.607160
P4 O5 1.594686
O5 C11 1.422270
O6 C12 1.421952
C7 H14 1.089564
C7 H13 1.088436
C7 C8 1.517426
C8 H15 1.090942
C8 H16 1.090672
C9 C10 1.516799
C9 H18 1.091770
C9 H17 1.091440
C10 H20 1.089471
C10 H19 1.091543
C10 H21 1.089575
C11 H23 1.091876
C11 H24 1.087048
C11 H22 1.089752
C12 H25 1.090585
C12 H27 1.087092
C12 H26 1.091746

Total SCF energy

Value Units
Total Energy -1924.22065260 Eh
Nuclear Repulsion 1264.78894498 Eh
Electronic Energy -3189.00959759 Eh
One Electron Energy -5168.72083290 Eh
Two Electron Energy 1979.71123531 Eh
Potential Energy -3843.89464656 Eh
Kinetic Energy 1919.67399395 Eh
Virial Ratio 2.00236845
Dispersion correction -0.011765362 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.09946 -6.91585 -0.81639
y -0.99033 1.54550 0.55517
z 0.02481 -0.02554 -0.00072
μ [Debye] 2.50946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2206526 Eh
Final Single Point Energy -1924.23241797
Nuclear Repulsion 1264.78894498 Eh
Dispersion correction -0.011765362 Eh

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