GENERAL INFO

Title: Thiometon_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390576
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 2.080393
S1 C7 1.830600
S2 C9 1.817902
S2 C8 1.811829
S3 P4 1.926246
P4 O6 1.598057
P4 O5 1.607477
O5 C11 1.420527
O6 C12 1.425064
C7 H14 1.088650
C7 C8 1.515714
C7 H13 1.089627
C8 H16 1.090826
C8 H15 1.090318
C9 C10 1.516698
C9 H18 1.091094
C9 H17 1.091191
C10 H20 1.089016
C10 H21 1.089501
C10 H19 1.091395
C11 H24 1.092419
C11 H23 1.087198
C11 H22 1.090975
C12 H27 1.090736
C12 H25 1.090678
C12 H26 1.086910

Total SCF energy

Value Units
Total Energy -1924.22262278 Eh
Nuclear Repulsion 1270.75544635 Eh
Electronic Energy -3194.97806913 Eh
One Electron Energy -5180.65175544 Eh
Two Electron Energy 1985.67368631 Eh
Potential Energy -3843.89569780 Eh
Kinetic Energy 1919.67307502 Eh
Virial Ratio 2.00236996
Dispersion correction -0.011866446 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.99543 -7.68174 -0.68631
y -7.47505 7.24365 -0.23141
z 3.41225 -3.15244 0.25982
μ [Debye] 1.95583

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22262278 Eh
Final Single Point Energy -1924.23448923
Nuclear Repulsion 1270.75544635 Eh
Dispersion correction -0.011866446 Eh

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