GENERAL INFO

Title: Thiometon_CONF121_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390301
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 2.084220
S1 C7 1.824749
S2 C8 1.811484
S2 C9 1.816336
S3 P4 1.923755
P4 O5 1.597217
P4 O6 1.605504
O5 C11 1.436575
O6 C12 1.431629
C7 H14 1.089949
C7 C8 1.514363
C7 H13 1.090874
C8 H15 1.091934
C8 H16 1.091038
C9 H17 1.091555
C9 H18 1.090871
C9 C10 1.515658
C10 H20 1.090373
C10 H21 1.090137
C10 H19 1.090228
C11 H23 1.086849
C11 H24 1.089624
C11 H22 1.089871
C12 H26 1.090375
C12 H25 1.087098
C12 H27 1.090764

Solvation input

CPCM Dielectric -0.01890576Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.22612795 Eh
Nuclear Repulsion 1297.69981143 Eh
Electronic Energy -3221.92593938 Eh
One Electron Energy -5235.01963786 Eh
Two Electron Energy 2013.09369848 Eh
Potential Energy -3843.85798418 Eh
Kinetic Energy 1919.63185623 Eh
Virial Ratio 2.00239331
Dispersion correction -0.012530690 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.90428 -10.59740 0.30688
y -0.21577 0.94417 0.72839
z 8.66495 -7.96751 0.69745
μ [Debye] 2.67935

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22612795 Eh
Final Single Point Energy -1924.23865864
CPCM Dielectric -0.01890576 Eh
Nuclear Repulsion 1297.69981143 Eh
Dispersion correction -0.012530690 Eh

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