GENERAL INFO

Title: Oxydemeton-methyl_CONF187_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381863
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 1.821878
S1 C8 1.828415
S1 O6 1.513454
S2 C9 1.826192
S2 P3 2.076082
P3 O4 1.595994
P3 O5 1.593449
P3 O7 1.481712
O4 C12 1.430940
O5 C13 1.435533
C8 C9 1.514319
C8 H15 1.090866
C8 H14 1.091242
C9 H16 1.089359
C9 H17 1.087382
C10 H18 1.091839
C10 H19 1.091000
C10 C11 1.515477
C11 H21 1.089885
C11 H22 1.089249
C11 H20 1.090659
C12 H24 1.091143
C12 H23 1.090062
C12 H25 1.087358
C13 H27 1.087184
C13 H26 1.090200
C13 H28 1.090228

Solvation input

CPCM Dielectric -0.03260550Eh

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 -1676.50375900 Eh
Nuclear Repulsion 1284.57241129 Eh
Electronic Energy -2961.07617029 Eh
One Electron Energy -4864.46266581 Eh
Two Electron Energy 1903.38649552 Eh
Potential Energy -3348.36982979 Eh
Kinetic Energy 1671.86607079 Eh
Virial Ratio 2.00277396
Dispersion correction -0.011984492 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.64396 6.36100 1.71704
y 0.64078 0.74188 1.38266
z -10.17873 9.10775 -1.07098
μ [Debye] 6.22972

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.503759 Eh
Final Single Point Energy -1676.51574349
CPCM Dielectric -0.0326055 Eh
Nuclear Repulsion 1284.57241129 Eh
Dispersion correction -0.011984492 Eh

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