GENERAL INFO

Title: Thiometon_CONF155_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390274
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 2.099430
S1 C7 1.825625
S2 C8 1.813793
S2 C9 1.816283
S3 P4 1.922857
P4 O5 1.595784
P4 O6 1.606552
O5 C11 1.433799
O6 C12 1.431258
C7 H13 1.088902
C7 H14 1.090904
C7 C8 1.512289
C8 H16 1.093056
C8 H15 1.089843
C9 H18 1.091660
C9 C10 1.516351
C9 H17 1.091151
C10 H20 1.089745
C10 H21 1.089944
C10 H19 1.091553
C11 H22 1.086676
C11 H24 1.091295
C11 H23 1.088769
C12 H25 1.090622
C12 H26 1.092144
C12 H27 1.086759

Solvation input

CPCM Dielectric -0.02037664Eh

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 -1924.22518309 Eh
Nuclear Repulsion 1286.88715122 Eh
Electronic Energy -3211.11233431 Eh
One Electron Energy -5213.29170782 Eh
Two Electron Energy 2002.17937351 Eh
Potential Energy -3843.85026569 Eh
Kinetic Energy 1919.62508260 Eh
Virial Ratio 2.00239635
Dispersion correction -0.012398968 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.64885 -10.81486 0.83399
y -5.65896 5.87947 0.22050
z -9.93656 8.71723 -1.21933
μ [Debye] 3.79651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22518309 Eh
Final Single Point Energy -1924.23758206
CPCM Dielectric -0.02037664 Eh
Nuclear Repulsion 1286.88715122 Eh
Dispersion correction -0.012398968 Eh

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