GENERAL INFO

Title: Oxydemeton-methyl_CONF105_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381814
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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 O6 1.518017
S1 C8 1.822895
S1 C10 1.818483
S2 P3 2.085014
S2 C9 1.826524
P3 O7 1.480622
P3 O5 1.591788
P3 O4 1.588468
O4 C12 1.432127
O5 C13 1.435226
C8 H15 1.091742
C8 H14 1.091202
C8 C9 1.514792
C9 H16 1.087633
C9 H17 1.090350
C10 H19 1.092315
C10 H18 1.091316
C10 C11 1.515084
C11 H21 1.088368
C11 H22 1.090306
C11 H20 1.089431
C12 H24 1.090955
C12 H23 1.086496
C12 H25 1.088975
C13 H27 1.086391
C13 H28 1.089644
C13 H26 1.089442

Solvation input

CPCM Dielectric -0.04614911Eh

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 -1676.50073235 Eh
Nuclear Repulsion 1282.78465558 Eh
Electronic Energy -2959.28538794 Eh
One Electron Energy -4860.57001825 Eh
Two Electron Energy 1901.28463031 Eh
Potential Energy -3348.36728778 Eh
Kinetic Energy 1671.86655542 Eh
Virial Ratio 2.00277186
Dispersion correction -0.011876658 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.78920 6.53420 1.74500
y 1.77394 0.20401 1.97795
z -2.34391 3.95210 1.60819
μ [Debye] 7.85229

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50073235 Eh
Final Single Point Energy -1676.51260901
CPCM Dielectric -0.04614911 Eh
Nuclear Repulsion 1282.78465558 Eh
Dispersion correction -0.011876658 Eh

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