GENERAL INFO

Title: Thiometon_CONF164_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390265
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 2.069506
S1 C7 1.828368
S2 C8 1.816254
S2 C9 1.817373
S3 P4 1.929679
P4 O5 1.604787
P4 O6 1.601501
O5 C11 1.430838
O6 C12 1.436130
C7 H14 1.090445
C7 C8 1.513717
C7 H13 1.090020
C8 H15 1.091662
C8 H16 1.089362
C9 H18 1.091442
C9 H17 1.091037
C9 C10 1.515110
C10 H20 1.090629
C10 H21 1.091728
C10 H19 1.089505
C11 H23 1.090821
C11 H24 1.090183
C11 H22 1.087050
C12 H27 1.086809
C12 H26 1.090048
C12 H25 1.090227

Solvation input

CPCM Dielectric -0.01802138Eh

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 -1924.22513797 Eh
Nuclear Repulsion 1291.67723273 Eh
Electronic Energy -3215.90237070 Eh
One Electron Energy -5223.12017880 Eh
Two Electron Energy 2007.21780810 Eh
Potential Energy -3843.86419096 Eh
Kinetic Energy 1919.63905299 Eh
Virial Ratio 2.00238904
Dispersion correction -0.012637443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.63365 -6.01282 -0.37918
y -6.01978 5.55080 -0.46899
z 4.29894 -4.04208 0.25686
μ [Debye] 1.66619

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22513797 Eh
Final Single Point Energy -1924.23777541
CPCM Dielectric -0.01802138 Eh
Nuclear Repulsion 1291.67723273 Eh
Dispersion correction -0.012637443 Eh

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