GENERAL INFO

Title: Oxydemeton-methyl_CONF211_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381859
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 1.831121
S1 O6 1.513689
S1 C10 1.817637
S2 P3 2.087826
S2 C9 1.828033
P3 O7 1.477227
P3 O5 1.594445
P3 O4 1.589869
O4 C12 1.429950
O5 C13 1.432092
C8 H15 1.090912
C8 C9 1.513863
C8 H14 1.091209
C9 H16 1.086876
C9 H17 1.090329
C10 C11 1.516224
C10 H19 1.091615
C10 H18 1.091778
C11 H21 1.089801
C11 H20 1.090660
C11 H22 1.089078
C12 H23 1.089578
C12 H24 1.087094
C12 H25 1.091590
C13 H26 1.086852
C13 H27 1.090545
C13 H28 1.089905

Solvation input

CPCM Dielectric -0.03987814Eh

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 -1676.50324010 Eh
Nuclear Repulsion 1269.78991154 Eh
Electronic Energy -2946.29315164 Eh
One Electron Energy -4834.92440918 Eh
Two Electron Energy 1888.63125754 Eh
Potential Energy -3348.36053474 Eh
Kinetic Energy 1671.85729464 Eh
Virial Ratio 2.00277891
Dispersion correction -0.011449035 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.78324 9.03376 1.25051
y -8.90469 5.87125 -3.03344
z 5.41044 -3.57702 1.83342
μ [Debye] 9.55357

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.5032401 Eh
Final Single Point Energy -1676.51468914
CPCM Dielectric -0.03987814 Eh
Nuclear Repulsion 1269.78991154 Eh
Dispersion correction -0.011449035 Eh

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