GENERAL INFO

Title: Oxydemeton-methyl_CONF266_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381785
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 1.519354
S1 C8 1.826387
S1 C10 1.816196
S2 P3 2.077024
S2 C9 1.828612
P3 O7 1.482982
P3 O4 1.594739
P3 O5 1.591523
O4 C12 1.434849
O5 C13 1.438024
C8 H15 1.089963
C8 H14 1.092208
C8 C9 1.512970
C9 H17 1.088207
C9 H16 1.090366
C10 H19 1.089423
C10 H18 1.091819
C10 C11 1.512779
C11 H22 1.089415
C11 H21 1.089736
C11 H20 1.088161
C12 H24 1.086058
C12 H23 1.090508
C12 H25 1.088806
C13 H28 1.088816
C13 H26 1.089330
C13 H27 1.086121

Solvation input

CPCM Dielectric -0.04292551Eh

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 -1676.49799996 Eh
Nuclear Repulsion 1322.85587152 Eh
Electronic Energy -2999.35387149 Eh
One Electron Energy -4940.62348012 Eh
Two Electron Energy 1941.26960863 Eh
Potential Energy -3348.37895647 Eh
Kinetic Energy 1671.88095651 Eh
Virial Ratio 2.00276159
Dispersion correction -0.013664047 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.84468 3.39967 2.55499
y 3.89710 -2.93376 0.96334
z -7.65130 7.44374 -0.20755
μ [Debye] 6.96057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.49799996 Eh
Final Single Point Energy -1676.51166401
CPCM Dielectric -0.04292551 Eh
Nuclear Repulsion 1322.85587152 Eh
Dispersion correction -0.013664047 Eh

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