GENERAL INFO

Title: Oxydemeton-methyl_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381842
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 1.513197
S1 C10 1.819348
S1 C8 1.815086
S2 P3 2.083020
S2 C9 1.830066
P3 O7 1.477045
P3 O4 1.593488
P3 O5 1.590839
O4 C12 1.433939
O5 C13 1.430257
C8 H14 1.091942
C8 C9 1.514701
C8 H15 1.090537
C9 H17 1.088662
C9 H16 1.090451
C10 H18 1.091998
C10 H19 1.092601
C10 C11 1.513728
C11 H21 1.090164
C11 H20 1.089304
C11 H22 1.090843
C12 H23 1.087478
C12 H25 1.091194
C12 H24 1.090307
C13 H26 1.090978
C13 H28 1.089678
C13 H27 1.087010

Solvation input

CPCM Dielectric -0.03602174Eh

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 -1676.50391908 Eh
Nuclear Repulsion 1329.21660282 Eh
Electronic Energy -3005.72052190 Eh
One Electron Energy -4953.72184713 Eh
Two Electron Energy 1948.00132523 Eh
Potential Energy -3348.38152004 Eh
Kinetic Energy 1671.87760096 Eh
Virial Ratio 2.00276714
Dispersion correction -0.012922343 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.57215 10.11479 0.54264
y 0.89969 -0.34961 0.55009
z -3.74304 2.96419 -0.77885
μ [Debye] 2.78864

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50391908 Eh
Final Single Point Energy -1676.51684142
CPCM Dielectric -0.03602174 Eh
Nuclear Repulsion 1329.21660282 Eh
Dispersion correction -0.012922343 Eh

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