GENERAL INFO

Title: Oxydemeton-methyl_CONF242_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381855
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 1.513854
S1 C8 1.826744
S1 C10 1.818964
S2 P3 2.082562
S2 C9 1.830721
P3 O7 1.477881
P3 O5 1.588088
P3 O4 1.593301
O4 C12 1.432605
O5 C13 1.429835
C8 H15 1.089640
C8 H14 1.091431
C8 C9 1.513046
C9 H17 1.089462
C9 H16 1.088476
C10 C11 1.515711
C10 H18 1.092017
C10 H19 1.091036
C11 H20 1.088886
C11 H21 1.090510
C11 H22 1.089687
C12 H23 1.087096
C12 H24 1.089908
C12 H25 1.090438
C13 H26 1.089502
C13 H28 1.087319
C13 H27 1.091458

Solvation input

CPCM Dielectric -0.03947916Eh

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 -1676.50317957 Eh
Nuclear Repulsion 1267.96905600 Eh
Electronic Energy -2944.47223557 Eh
One Electron Energy -4831.48140665 Eh
Two Electron Energy 1887.00917108 Eh
Potential Energy -3348.37027067 Eh
Kinetic Energy 1671.86709110 Eh
Virial Ratio 2.00277300
Dispersion correction -0.011300039 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.26032 9.89363 0.63331
y -4.66198 2.49081 -2.17118
z 7.74214 -4.99042 2.75173
μ [Debye] 9.05361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50317957 Eh
Final Single Point Energy -1676.51447961
CPCM Dielectric -0.03947916 Eh
Nuclear Repulsion 1267.969056 Eh
Dispersion correction -0.011300039 Eh

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