GENERAL INFO

Title: Oxydemeton-methyl_CONF252_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381852
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 1.816740
S1 C8 1.818695
S1 O6 1.514182
S2 C9 1.828468
S2 P3 2.076824
P3 O7 1.482237
P3 O5 1.592958
P3 O4 1.595613
O4 C12 1.431868
O5 C13 1.436937
C8 C9 1.512926
C8 H15 1.091392
C8 H14 1.091015
C9 H16 1.089676
C9 H17 1.086795
C10 H18 1.091444
C10 H19 1.090726
C10 C11 1.515683
C11 H21 1.090111
C11 H22 1.089909
C11 H20 1.090133
C12 H24 1.086914
C12 H25 1.089892
C12 H23 1.090869
C13 H28 1.086976
C13 H27 1.089850
C13 H26 1.090141

Solvation input

CPCM Dielectric -0.03297631Eh

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 -1676.50414119 Eh
Nuclear Repulsion 1281.19906595 Eh
Electronic Energy -2957.70320714 Eh
One Electron Energy -4857.63884454 Eh
Two Electron Energy 1899.93563740 Eh
Potential Energy -3348.38009380 Eh
Kinetic Energy 1671.87595261 Eh
Virial Ratio 2.00276826
Dispersion correction -0.011877363 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.64050 6.55188 1.91137
y -0.91970 1.77311 0.85340
z -10.14423 8.77024 -1.37399
μ [Debye] 6.36439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50414119 Eh
Final Single Point Energy -1676.51601855
CPCM Dielectric -0.03297631 Eh
Nuclear Repulsion 1281.19906595 Eh
Dispersion correction -0.011877363 Eh

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