GENERAL INFO

Title: Thiometon_CONF138_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390288
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 2.084831
S1 C7 1.836018
S2 C9 1.817379
S2 C8 1.811894
S3 P4 1.923397
P4 O5 1.597030
P4 O6 1.604289
O5 C11 1.434681
O6 C12 1.431744
C7 H13 1.089327
C7 H14 1.090323
C7 C8 1.514193
C8 H15 1.091122
C8 H16 1.089716
C9 H17 1.090963
C9 C10 1.514557
C9 H18 1.090709
C10 H19 1.091480
C10 H21 1.090441
C10 H20 1.089581
C11 H23 1.088796
C11 H22 1.086729
C11 H24 1.090552
C12 H26 1.090314
C12 H25 1.086160
C12 H27 1.089813

Solvation input

CPCM Dielectric -0.02232750Eh

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 -1924.22778971 Eh
Nuclear Repulsion 1238.80693163 Eh
Electronic Energy -3163.03472134 Eh
One Electron Energy -5117.09488803 Eh
Two Electron Energy 1954.06016669 Eh
Potential Energy -3843.85411353 Eh
Kinetic Energy 1919.62632382 Eh
Virial Ratio 2.00239706
Dispersion correction -0.010638299 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.88262 -12.83179 0.05083
y 8.96915 -6.35002 2.61913
z -6.93224 6.02830 -0.90394
μ [Debye] 7.04383

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22778971 Eh
Final Single Point Energy -1924.23842801
CPCM Dielectric -0.0223275 Eh
Nuclear Repulsion 1238.80693163 Eh
Dispersion correction -0.010638299 Eh

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