GENERAL INFO

Title: Oxydemeton-methyl_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381869
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 1.822916
S1 O6 1.514171
S1 C10 1.816821
S2 C9 1.826139
S2 P3 2.085113
P3 O4 1.594344
P3 O5 1.589506
P3 O7 1.477858
O4 C12 1.433853
O5 C13 1.430774
C8 C9 1.512530
C8 H15 1.091513
C8 H14 1.090384
C9 H16 1.090704
C9 H17 1.088093
C10 C11 1.514936
C10 H18 1.091279
C10 H19 1.091973
C11 H22 1.089151
C11 H21 1.090911
C11 H20 1.090021
C12 H25 1.090532
C12 H24 1.090145
C12 H23 1.087082
C13 H28 1.088951
C13 H26 1.091325
C13 H27 1.087108

Solvation input

CPCM Dielectric -0.03456633Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1676.50470052 Eh
Nuclear Repulsion 1292.99396961 Eh
Electronic Energy -2969.49867013 Eh
One Electron Energy -4880.88946629 Eh
Two Electron Energy 1911.39079616 Eh
Potential Energy -3348.36847175 Eh
Kinetic Energy 1671.86377124 Eh
Virial Ratio 2.00277590
Dispersion correction -0.012618030 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.84059 3.62184 1.78125
y -0.99066 1.57125 0.58059
z -4.67576 4.20777 -0.46799
μ [Debye] 4.90833

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50470052 Eh
Final Single Point Energy -1676.51731855
CPCM Dielectric -0.03456633 Eh
Nuclear Repulsion 1292.99396961 Eh
Dispersion correction -0.012618030 Eh

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