GENERAL INFO

Title: Thiometon_CONF83_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390546
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 2.084316
S1 C7 1.828783
S2 C8 1.810682
S2 C9 1.823175
S3 P4 1.924863
P4 O5 1.597049
P4 O6 1.610078
O5 C11 1.425487
O6 C12 1.417927
C7 H14 1.090132
C7 H13 1.088788
C7 C8 1.515130
C8 H16 1.091007
C8 H15 1.091148
C9 H18 1.090737
C9 H17 1.091380
C9 C10 1.518059
C10 H21 1.088995
C10 H20 1.089360
C10 H19 1.091288
C11 H22 1.086862
C11 H23 1.091150
C11 H24 1.090317
C12 H27 1.091531
C12 H26 1.087212
C12 H25 1.093026

Total SCF energy

Value Units
Total Energy -1924.22070579 Eh
Nuclear Repulsion 1268.06815804 Eh
Electronic Energy -3192.28886383 Eh
One Electron Energy -5175.16374878 Eh
Two Electron Energy 1982.87488495 Eh
Potential Energy -3843.89529525 Eh
Kinetic Energy 1919.67458946 Eh
Virial Ratio 2.00236817
Dispersion correction -0.012063244 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.41448 -8.09210 -0.67762
y -6.45281 6.24744 -0.20537
z -1.16347 1.10289 -0.06059
μ [Debye] 1.80632

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22070579 Eh
Final Single Point Energy -1924.23276903
Nuclear Repulsion 1268.06815804 Eh
Dispersion correction -0.012063244 Eh

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