GENERAL INFO

Title: Oxydemeton-methyl_CONF245_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381790
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 1.813349
S1 C8 1.813312
S1 O6 1.518649
S2 P3 2.078223
S2 C9 1.832126
P3 O4 1.587951
P3 O7 1.480183
P3 O5 1.591430
O4 C12 1.431388
O5 C13 1.435803
C8 C9 1.511528
C8 H14 1.093009
C8 H15 1.089339
C9 H17 1.089237
C9 H16 1.089782
C10 C11 1.514928
C10 H18 1.091663
C10 H19 1.091619
C11 H22 1.089107
C11 H20 1.090119
C11 H21 1.089238
C12 H25 1.089110
C12 H23 1.086624
C12 H24 1.090606
C13 H26 1.086433
C13 H28 1.089279
C13 H27 1.089593

Solvation input

CPCM Dielectric -0.04464408Eh

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 -1676.50224894 Eh
Nuclear Repulsion 1284.11915458 Eh
Electronic Energy -2960.62140351 Eh
One Electron Energy -4863.78855959 Eh
Two Electron Energy 1903.16715607 Eh
Potential Energy -3348.39493701 Eh
Kinetic Energy 1671.89268807 Eh
Virial Ratio 2.00275709
Dispersion correction -0.011016101 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.69173 10.54851 0.85678
y 0.45325 0.12730 0.58055
z -2.65480 1.98472 -0.67008
μ [Debye] 3.13386

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50224894 Eh
Final Single Point Energy -1676.51326504
CPCM Dielectric -0.04464408 Eh
Nuclear Repulsion 1284.11915458 Eh
Dispersion correction -0.011016101 Eh

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