GENERAL INFO

Title: Thiometon_CONF168_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390262
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 2.074661
S1 C7 1.822438
S2 C9 1.817288
S2 C8 1.807404
S3 P4 1.928240
P4 O5 1.601561
P4 O6 1.605378
O5 C11 1.434930
O6 C12 1.430374
C7 H14 1.090730
C7 C8 1.515533
C7 H13 1.090646
C8 H16 1.090664
C8 H15 1.092051
C9 H18 1.091205
C9 H17 1.091433
C9 C10 1.515650
C10 H20 1.089585
C10 H21 1.090242
C10 H19 1.091519
C11 H22 1.086840
C11 H23 1.090106
C11 H24 1.089980
C12 H25 1.090758
C12 H26 1.086983
C12 H27 1.090559

Solvation input

CPCM Dielectric -0.02113839Eh

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 -1924.22751170 Eh
Nuclear Repulsion 1268.05423995 Eh
Electronic Energy -3192.28175166 Eh
One Electron Energy -5176.13275946 Eh
Two Electron Energy 1983.85100780 Eh
Potential Energy -3843.85737741 Eh
Kinetic Energy 1919.62986571 Eh
Virial Ratio 2.00239507
Dispersion correction -0.011097135 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.45135 -13.03935 0.41200
y -1.73101 1.73270 0.00168
z -0.50062 -0.20939 -0.71001
μ [Debye] 2.08653

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2275117 Eh
Final Single Point Energy -1924.23860884
CPCM Dielectric -0.02113839 Eh
Nuclear Repulsion 1268.05423995 Eh
Dispersion correction -0.011097135 Eh

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