GENERAL INFO

Title: Oxydemeton-methyl_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381851
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 C10 1.818184
S1 C8 1.827909
S1 O6 1.514514
S2 C9 1.825883
S2 P3 2.085185
P3 O4 1.593900
P3 O5 1.589748
P3 O7 1.477621
O4 C12 1.433534
O5 C13 1.429652
C8 C9 1.513295
C8 H15 1.091138
C8 H14 1.091494
C9 H16 1.089635
C9 H17 1.087849
C10 H18 1.092331
C10 H19 1.091735
C10 C11 1.516453
C11 H22 1.089537
C11 H21 1.090298
C11 H20 1.091333
C12 H23 1.091424
C12 H25 1.090836
C12 H24 1.087761
C13 H27 1.087458
C13 H26 1.092017
C13 H28 1.090246

Solvation input

CPCM Dielectric -0.03441414Eh

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 -1676.50460289 Eh
Nuclear Repulsion 1280.38146141 Eh
Electronic Energy -2956.88606430 Eh
One Electron Energy -4855.88516248 Eh
Two Electron Energy 1898.99909818 Eh
Potential Energy -3348.35753143 Eh
Kinetic Energy 1671.85292854 Eh
Virial Ratio 2.00278235
Dispersion correction -0.011820518 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.65563 6.44229 1.78666
y -1.01889 2.19506 1.17616
z -3.98048 3.94835 -0.03213
μ [Debye] 5.43763

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50460289 Eh
Final Single Point Energy -1676.51642341
CPCM Dielectric -0.03441414 Eh
Nuclear Repulsion 1280.38146141 Eh
Dispersion correction -0.011820518 Eh

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