GENERAL INFO

Title: Thiometon_CONF198_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390613
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 2.083555
S1 C7 1.829950
S2 C8 1.811490
S2 C9 1.816423
S3 P4 1.922287
P4 O5 1.608673
P4 O6 1.598431
O5 C11 1.419509
O6 C12 1.425384
C7 H14 1.088743
C7 H13 1.090482
C7 C8 1.515897
C8 H16 1.091207
C8 H15 1.090256
C9 H17 1.091215
C9 H18 1.091786
C9 C10 1.517768
C10 H20 1.091358
C10 H21 1.090032
C10 H19 1.088880
C11 H24 1.091009
C11 H23 1.092745
C11 H22 1.087213
C12 H27 1.090993
C12 H26 1.090512
C12 H25 1.086973

Total SCF energy

Value Units
Total Energy -1924.22074087 Eh
Nuclear Repulsion 1242.68650138 Eh
Electronic Energy -3166.90724225 Eh
One Electron Energy -5124.53738754 Eh
Two Electron Energy 1957.63014529 Eh
Potential Energy -3843.89323163 Eh
Kinetic Energy 1919.67249076 Eh
Virial Ratio 2.00236928
Dispersion correction -0.010751175 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.09259 -13.09992 -0.00733
y 3.34082 -2.55247 0.78835
z 4.39064 -3.95870 0.43194
μ [Debye] 2.28496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22074087 Eh
Final Single Point Energy -1924.23149205
Nuclear Repulsion 1242.68650138 Eh
Dispersion correction -0.010751175 Eh

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