GENERAL INFO

Title: Oxydemeton-methyl_CONF310_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381781
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 1.818284
S1 O6 1.518463
S1 C10 1.816697
S2 P3 2.075195
S2 C9 1.827972
P3 O7 1.484123
P3 O5 1.596416
P3 O4 1.590972
O4 C12 1.439625
O5 C13 1.433811
C8 C9 1.514562
C8 H15 1.090834
C8 H14 1.089996
C9 H17 1.087523
C9 H16 1.088772
C10 C11 1.515565
C10 H19 1.090111
C10 H18 1.091737
C11 H20 1.090083
C11 H22 1.089173
C11 H21 1.089509
C12 H23 1.086242
C12 H24 1.089635
C12 H25 1.089075
C13 H27 1.086419
C13 H28 1.090940
C13 H26 1.089282

Solvation input

CPCM Dielectric -0.04101010Eh

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 -1676.50028041 Eh
Nuclear Repulsion 1276.48398548 Eh
Electronic Energy -2952.98426589 Eh
One Electron Energy -4848.30312356 Eh
Two Electron Energy 1895.31885767 Eh
Potential Energy -3348.37555810 Eh
Kinetic Energy 1671.87527768 Eh
Virial Ratio 2.00276636
Dispersion correction -0.011749140 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.10292 6.85663 1.75371
y -0.77343 1.89984 1.12641
z -9.65281 8.27465 -1.37817
μ [Debye] 6.35126

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50028041 Eh
Final Single Point Energy -1676.51202955
CPCM Dielectric -0.0410101 Eh
Nuclear Repulsion 1276.48398548 Eh
Dispersion correction -0.011749140 Eh

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