GENERAL INFO

Title: Thiometon_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390213
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 C7 1.821177
S1 P4 2.088923
S2 C8 1.806183
S2 C9 1.816383
S3 P4 1.925389
P4 O6 1.609297
P4 O5 1.594838
O5 C11 1.431379
O6 C12 1.429157
C7 C8 1.515074
C7 H13 1.090899
C7 H14 1.090245
C8 H15 1.090663
C8 H16 1.092555
C9 H17 1.090987
C9 C10 1.514953
C9 H18 1.090301
C10 H20 1.090517
C10 H19 1.091789
C10 H21 1.089840
C11 H24 1.089956
C11 H23 1.086938
C11 H22 1.089283
C12 H26 1.090167
C12 H25 1.090639
C12 H27 1.086853

Solvation input

CPCM Dielectric -0.02001696Eh

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 -1924.22627440 Eh
Nuclear Repulsion 1311.38339332 Eh
Electronic Energy -3235.60966771 Eh
One Electron Energy -5262.87864221 Eh
Two Electron Energy 2027.26897450 Eh
Potential Energy -3843.87467650 Eh
Kinetic Energy 1919.64840211 Eh
Virial Ratio 2.00238475
Dispersion correction -0.012402275 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.99731 -10.80842 0.18889
y 1.98284 -0.43033 1.55251
z -0.83028 0.13037 -0.69991
μ [Debye] 4.35520

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2262744 Eh
Final Single Point Energy -1924.23867667
CPCM Dielectric -0.02001696 Eh
Nuclear Repulsion 1311.38339332 Eh
Dispersion correction -0.012402275 Eh

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