GENERAL INFO

Title: Thiometon_CONF89_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390540
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 2.082507
S1 C7 1.829792
S2 C8 1.814232
S2 C9 1.816602
S3 P4 1.924106
P4 O5 1.597479
P4 O6 1.609538
O5 C11 1.425311
O6 C12 1.418642
C7 H14 1.090035
C7 H13 1.087559
C7 C8 1.517175
C8 H16 1.091001
C8 H15 1.091202
C9 C10 1.517185
C9 H18 1.091704
C9 H17 1.091475
C10 H19 1.089203
C10 H21 1.091536
C10 H20 1.088825
C11 H23 1.086893
C11 H24 1.091146
C11 H22 1.090444
C12 H26 1.090655
C12 H25 1.086818
C12 H27 1.092714

Total SCF energy

Value Units
Total Energy -1924.22105921 Eh
Nuclear Repulsion 1267.77767675 Eh
Electronic Energy -3191.99873596 Eh
One Electron Energy -5174.66458628 Eh
Two Electron Energy 1982.66585032 Eh
Potential Energy -3843.89763173 Eh
Kinetic Energy 1919.67657253 Eh
Virial Ratio 2.00236732
Dispersion correction -0.012032610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.64024 -7.31170 -0.67146
y -7.38619 7.08044 -0.30575
z -0.99634 0.89756 -0.09878
μ [Debye] 1.89205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22105921 Eh
Final Single Point Energy -1924.23309182
Nuclear Repulsion 1267.77767675 Eh
Dispersion correction -0.012032610 Eh

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