GENERAL INFO

Title: Thiometon_CONF46_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390579
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 2.094739
S1 C7 1.817469
S2 C8 1.805450
S2 C9 1.818378
S3 P4 1.913719
P4 O6 1.607051
P4 O5 1.594355
O5 C11 1.426584
O6 C12 1.421749
C7 H14 1.091631
C7 H13 1.090888
C7 C8 1.519077
C8 H16 1.091318
C8 H15 1.093073
C9 H17 1.090860
C9 C10 1.518896
C9 H18 1.092299
C10 H19 1.091503
C10 H20 1.088854
C10 H21 1.088980
C11 H24 1.086857
C11 H23 1.090631
C11 H22 1.090009
C12 H26 1.091200
C12 H27 1.086578
C12 H25 1.090062

Total SCF energy

Value Units
Total Energy -1924.21855825 Eh
Nuclear Repulsion 1300.86991858 Eh
Electronic Energy -3225.08847684 Eh
One Electron Energy -5241.02739005 Eh
Two Electron Energy 2015.93891322 Eh
Potential Energy -3843.90226285 Eh
Kinetic Energy 1919.68370459 Eh
Virial Ratio 2.00236229
Dispersion correction -0.012502912 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.71275 -12.06102 0.65173
y 9.55926 -8.37951 1.17975
z -1.18505 0.84163 -0.34343
μ [Debye] 3.53530

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21855825 Eh
Final Single Point Energy -1924.23106117
Nuclear Repulsion 1300.86991858 Eh
Dispersion correction -0.012502912 Eh

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