GENERAL INFO

Title: Oxydemeton-methyl_CONF336_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381836
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 1.820014
S1 O6 1.516845
S1 C10 1.813945
S2 P3 2.077753
S2 C9 1.833058
P3 O7 1.480727
P3 O5 1.589518
P3 O4 1.597969
O4 C12 1.431285
O5 C13 1.435237
C8 C9 1.513161
C8 H14 1.092709
C8 H15 1.091977
C9 H17 1.088399
C9 H16 1.087656
C10 C11 1.515939
C10 H18 1.092198
C10 H19 1.092022
C11 H20 1.089652
C11 H22 1.089943
C11 H21 1.090497
C12 H24 1.089663
C12 H23 1.087092
C12 H25 1.091597
C13 H27 1.087120
C13 H28 1.090172
C13 H26 1.089612

Solvation input

CPCM Dielectric -0.03661116Eh

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 -1676.50217895 Eh
Nuclear Repulsion 1290.03153339 Eh
Electronic Energy -2966.53371233 Eh
One Electron Energy -4876.36571572 Eh
Two Electron Energy 1909.83200339 Eh
Potential Energy -3348.37973181 Eh
Kinetic Energy 1671.87755286 Eh
Virial Ratio 2.00276613
Dispersion correction -0.011382608 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.26762 11.35550 -0.91212
y -3.31297 1.39234 -1.92063
z -5.52546 6.12708 0.60161
μ [Debye] 5.61659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50217895 Eh
Final Single Point Energy -1676.51356155
CPCM Dielectric -0.03661116 Eh
Nuclear Repulsion 1290.03153339 Eh
Dispersion correction -0.011382608 Eh

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