GENERAL INFO

Title: Thiometon_CONF88_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390541
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 2.079159
S1 C7 1.830956
S2 C9 1.822897
S2 C8 1.811310
S3 P4 1.926018
P4 O5 1.608417
P4 O6 1.598422
O5 C11 1.421261
O6 C12 1.425474
C7 H14 1.088452
C7 C8 1.514795
C7 H13 1.089704
C8 H16 1.091185
C8 H15 1.090578
C9 C10 1.518457
C9 H17 1.090699
C9 H18 1.091445
C10 H19 1.091361
C10 H21 1.089226
C10 H20 1.089005
C11 H24 1.090821
C11 H23 1.092354
C11 H22 1.087153
C12 H25 1.090984
C12 H26 1.086938
C12 H27 1.090589

Total SCF energy

Value Units
Total Energy -1924.22099036 Eh
Nuclear Repulsion 1263.59757096 Eh
Electronic Energy -3187.81856132 Eh
One Electron Energy -5166.30035106 Eh
Two Electron Energy 1978.48178975 Eh
Potential Energy -3843.89118885 Eh
Kinetic Energy 1919.67019849 Eh
Virial Ratio 2.00237061
Dispersion correction -0.011606155 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.49337 -7.26039 -0.76702
y -6.43432 6.28438 -0.14994
z -0.81697 0.95736 0.14039
μ [Debye] 2.01832

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22099036 Eh
Final Single Point Energy -1924.23259651
Nuclear Repulsion 1263.59757096 Eh
Dispersion correction -0.011606155 Eh

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