GENERAL INFO

Title: Oxydemeton-methyl_CONF232_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381793
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 1.517788
S1 C8 1.821895
S1 C10 1.817006
S2 P3 2.071527
S2 C9 1.828370
P3 O4 1.592566
P3 O7 1.483801
P3 O5 1.594735
O4 C12 1.439146
O5 C13 1.435102
C8 H15 1.090442
C8 H14 1.091234
C8 C9 1.513499
C9 H16 1.088120
C9 H17 1.090769
C10 H19 1.091888
C10 H18 1.091803
C10 C11 1.512984
C11 H22 1.089221
C11 H20 1.089717
C11 H21 1.090036
C12 H25 1.086113
C12 H23 1.089128
C12 H24 1.089316
C13 H26 1.090063
C13 H27 1.088913
C13 H28 1.086112

Solvation input

CPCM Dielectric -0.04393992Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1676.50072658 Eh
Nuclear Repulsion 1291.05682037 Eh
Electronic Energy -2967.55754695 Eh
One Electron Energy -4877.20242033 Eh
Two Electron Energy 1909.64487338 Eh
Potential Energy -3348.37076871 Eh
Kinetic Energy 1671.87004213 Eh
Virial Ratio 2.00276976
Dispersion correction -0.012613383 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.70155 4.00992 1.30836
y 1.54998 0.62188 2.17186
z -9.62099 9.38431 -0.23668
μ [Debye] 6.47277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50072658 Eh
Final Single Point Energy -1676.51333996
CPCM Dielectric -0.04393992 Eh
Nuclear Repulsion 1291.05682037 Eh
Dispersion correction -0.012613383 Eh

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