GENERAL INFO

Title: Thiometon_CONF59_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390566
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 C7 1.828689
S1 P4 2.081420
S2 C8 1.810982
S2 C9 1.818156
S3 P4 1.925881
P4 O5 1.597553
P4 O6 1.608241
O5 C11 1.425527
O6 C12 1.419614
C7 H14 1.089729
C7 H13 1.088609
C7 C8 1.515591
C8 H15 1.090785
C8 H16 1.090452
C9 H18 1.091049
C9 H17 1.091052
C9 C10 1.516969
C10 H20 1.089036
C10 H19 1.089506
C10 H21 1.091265
C11 H23 1.086898
C11 H24 1.091086
C11 H22 1.090515
C12 H26 1.092673
C12 H25 1.091031
C12 H27 1.087294

Total SCF energy

Value Units
Total Energy -1924.22242311 Eh
Nuclear Repulsion 1274.11073330 Eh
Electronic Energy -3198.33315641 Eh
One Electron Energy -5187.33544626 Eh
Two Electron Energy 1989.00228985 Eh
Potential Energy -3843.90183158 Eh
Kinetic Energy 1919.67940847 Eh
Virial Ratio 2.00236655
Dispersion correction -0.012123354 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.72535 -6.46941 -0.74406
y -9.19231 8.87892 -0.31339
z -2.09229 2.06726 -0.02503
μ [Debye] 2.05314

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22242311 Eh
Final Single Point Energy -1924.23454647
Nuclear Repulsion 1274.1107333 Eh
Dispersion correction -0.012123354 Eh

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