GENERAL INFO

Title: Oxydemeton-methyl_CONF272_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381784
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 C10 1.816038
S1 C8 1.823652
S1 O6 1.519464
S2 P3 2.069186
S2 C9 1.832674
P3 O7 1.484703
P3 O5 1.593868
P3 O4 1.592424
O4 C12 1.438896
O5 C13 1.434970
C8 C9 1.514914
C8 H15 1.090534
C8 H14 1.089952
C9 H17 1.088975
C9 H16 1.088089
C10 H18 1.091486
C10 H19 1.091335
C10 C11 1.515325
C11 H22 1.088919
C11 H21 1.089267
C11 H20 1.090382
C12 H25 1.086423
C12 H23 1.089643
C12 H24 1.089170
C13 H28 1.086533
C13 H26 1.090154
C13 H27 1.089241

Solvation input

CPCM Dielectric -0.04078463Eh

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 -1676.49958672 Eh
Nuclear Repulsion 1286.42570648 Eh
Electronic Energy -2962.92529321 Eh
One Electron Energy -4868.29786533 Eh
Two Electron Energy 1905.37257212 Eh
Potential Energy -3348.36766855 Eh
Kinetic Energy 1671.86808183 Eh
Virial Ratio 2.00277026
Dispersion correction -0.012051965 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.77939 5.32799 1.54860
y -1.38322 2.80552 1.42230
z -10.38995 9.22460 -1.16536
μ [Debye] 6.11045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.49958672 Eh
Final Single Point Energy -1676.51163869
CPCM Dielectric -0.04078463 Eh
Nuclear Repulsion 1286.42570648 Eh
Dispersion correction -0.012051965 Eh

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