GENERAL INFO

Title: Oxydemeton-methyl_CONF112_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381811
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 C8 1.822006
S1 O6 1.518288
S1 C10 1.820227
S2 C9 1.823551
S2 P3 2.084524
P3 O7 1.480662
P3 O5 1.593247
P3 O4 1.588011
O4 C12 1.431897
O5 C13 1.435873
C8 C9 1.514954
C8 H15 1.090902
C8 H14 1.090456
C9 H16 1.088839
C9 H17 1.090457
C10 H18 1.091372
C10 C11 1.512627
C10 H19 1.091799
C11 H22 1.088924
C11 H20 1.088304
C11 H21 1.089662
C12 H23 1.089014
C12 H24 1.086437
C12 H25 1.090992
C13 H26 1.086356
C13 H27 1.089690
C13 H28 1.089519

Solvation input

CPCM Dielectric -0.04521895Eh

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 -1676.50137347 Eh
Nuclear Repulsion 1273.95217643 Eh
Electronic Energy -2950.45354990 Eh
One Electron Energy -4843.05977130 Eh
Two Electron Energy 1892.60622140 Eh
Potential Energy -3348.37061167 Eh
Kinetic Energy 1671.86923820 Eh
Virial Ratio 2.00277063
Dispersion correction -0.011503324 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.10137 5.81405 1.71267
y -10.12686 8.58769 -1.53917
z -2.48857 1.85177 -0.63680
μ [Debye] 6.07261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50137347 Eh
Final Single Point Energy -1676.51287679
CPCM Dielectric -0.04521895 Eh
Nuclear Repulsion 1273.95217643 Eh
Dispersion correction -0.011503324 Eh

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