GENERAL INFO

Title: Thiometon_CONF56_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390569
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 2.086425
S1 C7 1.829066
S2 C8 1.810987
S2 C9 1.818302
S3 P4 1.916384
P4 O5 1.605228
P4 O6 1.614516
O5 C11 1.423396
O6 C12 1.425244
C7 H14 1.090042
C7 H13 1.089420
C7 C8 1.515624
C8 H16 1.089910
C8 H15 1.090290
C9 H18 1.090774
C9 H17 1.091028
C9 C10 1.516684
C10 H20 1.091045
C10 H19 1.089192
C10 H21 1.089600
C11 H24 1.091565
C11 H22 1.091853
C11 H23 1.087224
C12 H27 1.090494
C12 H25 1.087289
C12 H26 1.091593

Total SCF energy

Value Units
Total Energy -1924.21900659 Eh
Nuclear Repulsion 1280.50212510 Eh
Electronic Energy -3204.72113169 Eh
One Electron Energy -5200.10731973 Eh
Two Electron Energy 1995.38618804 Eh
Potential Energy -3843.88290124 Eh
Kinetic Energy 1919.66389465 Eh
Virial Ratio 2.00237287
Dispersion correction -0.012438726 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.47363 -3.57218 -1.09855
y -5.53197 5.72956 0.19760
z -7.03989 6.58580 -0.45409
μ [Debye] 3.06290

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21900659 Eh
Final Single Point Energy -1924.23144532
Nuclear Repulsion 1280.5021251 Eh
Dispersion correction -0.012438726 Eh

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