GENERAL INFO

Title: Oxydemeton-methyl_CONF213_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381795
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 1.814849
S1 C10 1.812984
S1 O6 1.520597
S2 C9 1.830731
S2 P3 2.074709
P3 O7 1.483332
P3 O4 1.587233
P3 O5 1.598683
O4 C12 1.434749
O5 C13 1.433170
C8 C9 1.511921
C8 H14 1.092602
C8 H15 1.091059
C9 H16 1.087891
C9 H17 1.089105
C10 H18 1.091676
C10 C11 1.515669
C10 H19 1.091473
C11 H21 1.089889
C11 H22 1.089287
C11 H20 1.089176
C12 H25 1.089211
C12 H23 1.088892
C12 H24 1.086647
C13 H27 1.089388
C13 H28 1.086471
C13 H26 1.090743

Solvation input

CPCM Dielectric -0.05010831Eh

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 -1676.49903765 Eh
Nuclear Repulsion 1333.33617867 Eh
Electronic Energy -3009.83521633 Eh
One Electron Energy -4963.97503886 Eh
Two Electron Energy 1954.13982254 Eh
Potential Energy -3348.39181756 Eh
Kinetic Energy 1671.89277990 Eh
Virial Ratio 2.00275512
Dispersion correction -0.012003995 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.24047 10.22937 -1.01111
y -2.73572 0.46127 -2.27445
z -3.77706 4.87355 1.09649
μ [Debye] 6.91338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.49903765 Eh
Final Single Point Energy -1676.51104165
CPCM Dielectric -0.05010831 Eh
Nuclear Repulsion 1333.33617867 Eh
Dispersion correction -0.012003995 Eh

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