GENERAL INFO

Title: Oxydemeton-methyl_CONF357_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381772
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 1.819154
S1 O6 1.518743
S1 C8 1.821588
S2 C9 1.830086
S2 P3 2.067447
P3 O7 1.481500
P3 O4 1.589785
P3 O5 1.598167
O4 C12 1.438404
O5 C13 1.432898
C8 C9 1.517877
C8 H15 1.090419
C8 H14 1.089534
C9 H16 1.088206
C9 H17 1.088278
C10 H18 1.091793
C10 C11 1.515177
C10 H19 1.091258
C11 H21 1.089426
C11 H20 1.090258
C11 H22 1.088788
C12 H23 1.086316
C12 H25 1.089759
C12 H24 1.088873
C13 H28 1.089550
C13 H26 1.086331
C13 H27 1.090732

Solvation input

CPCM Dielectric -0.04793334Eh

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 -1676.50094233 Eh
Nuclear Repulsion 1313.50569515 Eh
Electronic Energy -2990.00663748 Eh
One Electron Energy -4921.35536329 Eh
Two Electron Energy 1931.34872581 Eh
Potential Energy -3348.36717690 Eh
Kinetic Energy 1671.86623457 Eh
Virial Ratio 2.00277218
Dispersion correction -0.013730605 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.57500 8.17049 -0.40451
y 2.76209 -1.58257 1.17952
z -12.90521 11.16731 -1.73790
μ [Debye] 5.43683

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50094233 Eh
Final Single Point Energy -1676.51467293
CPCM Dielectric -0.04793334 Eh
Nuclear Repulsion 1313.50569515 Eh
Dispersion correction -0.013730605 Eh

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