GENERAL INFO

Title: Thiometon_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390611
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 2.095559
S1 C7 1.827009
S2 C8 1.815316
S2 C9 1.814901
S3 P4 1.912706
P4 O6 1.597868
P4 O5 1.607812
O5 C11 1.423109
O6 C12 1.423189
C7 H14 1.089990
C7 H13 1.089215
C7 C8 1.518207
C8 H15 1.090700
C8 H16 1.091510
C9 C10 1.517073
C9 H18 1.091467
C9 H17 1.091519
C10 H21 1.088969
C10 H20 1.091223
C10 H19 1.089329
C11 H24 1.091873
C11 H23 1.087056
C11 H22 1.090525
C12 H26 1.089806
C12 H27 1.087105
C12 H25 1.091782

Total SCF energy

Value Units
Total Energy -1924.22157870 Eh
Nuclear Repulsion 1271.21731718 Eh
Electronic Energy -3195.43889588 Eh
One Electron Energy -5181.52960883 Eh
Two Electron Energy 1986.09071294 Eh
Potential Energy -3843.88979837 Eh
Kinetic Energy 1919.66821967 Eh
Virial Ratio 2.00237195
Dispersion correction -0.012107826 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.04541 -6.80806 -0.76265
y -1.35733 1.86250 0.50517
z -1.80235 1.65501 -0.14734
μ [Debye] 2.35517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2215787 Eh
Final Single Point Energy -1924.23368653
Nuclear Repulsion 1271.21731718 Eh
Dispersion correction -0.012107826 Eh

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