GENERAL INFO

Title: Oxydemeton-methyl_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381757
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 1.519280
S1 C10 1.815576
S1 C8 1.823671
S2 P3 2.083790
S2 C9 1.826353
P3 O5 1.593632
P3 O7 1.480619
P3 O4 1.586471
O4 C12 1.431597
O5 C13 1.434365
C8 H15 1.092212
C8 H14 1.091251
C8 C9 1.511693
C9 H16 1.088191
C9 H17 1.090223
C10 H18 1.091348
C10 C11 1.514214
C10 H19 1.091801
C11 H20 1.088704
C11 H22 1.089354
C11 H21 1.090057
C12 H25 1.088555
C12 H23 1.086136
C12 H24 1.089997
C13 H27 1.086268
C13 H28 1.090284
C13 H26 1.089462

Solvation input

CPCM Dielectric -0.04848281Eh

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 -1676.49996369 Eh
Nuclear Repulsion 1316.61457004 Eh
Electronic Energy -2993.11453373 Eh
One Electron Energy -4929.98366127 Eh
Two Electron Energy 1936.86912754 Eh
Potential Energy -3348.38533896 Eh
Kinetic Energy 1671.88537527 Eh
Virial Ratio 2.00276011
Dispersion correction -0.012070738 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.80381 9.34692 -1.45689
y -4.14851 4.28724 0.13874
z -1.14721 3.08529 1.93808
μ [Debye] 6.17292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.49996369 Eh
Final Single Point Energy -1676.51203443
CPCM Dielectric -0.04848281 Eh
Nuclear Repulsion 1316.61457004 Eh
Dispersion correction -0.012070738 Eh

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