GENERAL INFO

Title: Oxydemeton-methyl_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381762
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 O6 1.517331
S1 C8 1.822167
S1 C10 1.820809
S2 C9 1.826212
S2 P3 2.085722
P3 O7 1.481469
P3 O5 1.592689
P3 O4 1.588250
O4 C12 1.433003
O5 C13 1.436012
C8 C9 1.516473
C8 H14 1.090776
C8 H15 1.089670
C9 H17 1.089865
C9 H16 1.088549
C10 C11 1.513172
C10 H19 1.091417
C10 H18 1.091606
C11 H20 1.089778
C11 H21 1.088743
C11 H22 1.088516
C12 H25 1.090896
C12 H24 1.086444
C12 H23 1.088825
C13 H28 1.086310
C13 H26 1.089706
C13 H27 1.089531

Solvation input

CPCM Dielectric -0.04476507Eh

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 -1676.50021726 Eh
Nuclear Repulsion 1304.81206089 Eh
Electronic Energy -2981.31227815 Eh
One Electron Energy -4904.59152639 Eh
Two Electron Energy 1923.27924825 Eh
Potential Energy -3348.36191822 Eh
Kinetic Energy 1671.86170096 Eh
Virial Ratio 2.00277446
Dispersion correction -0.013113307 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.02089 2.48044 2.45955
y -0.23054 1.66091 1.43037
z -4.03636 5.04563 1.00927
μ [Debye] 7.67352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50021726 Eh
Final Single Point Energy -1676.51333057
CPCM Dielectric -0.04476507 Eh
Nuclear Repulsion 1304.81206089 Eh
Dispersion correction -0.013113307 Eh

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