GENERAL INFO

Title: Oxydemeton-methyl_CONF383_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381826
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 1.823753
S1 O6 1.513681
S1 C10 1.816836
S2 C9 1.824891
S2 P3 2.073883
P3 O5 1.595863
P3 O7 1.480600
P3 O4 1.594096
O4 C12 1.436772
O5 C13 1.432581
C8 C9 1.514682
C8 H15 1.090388
C8 H14 1.091912
C9 H16 1.089116
C9 H17 1.090984
C10 H18 1.091980
C10 H19 1.091995
C10 C11 1.516176
C11 H21 1.090362
C11 H22 1.089197
C11 H20 1.089885
C12 H25 1.086948
C12 H24 1.089802
C12 H23 1.090593
C13 H26 1.086855
C13 H27 1.091235
C13 H28 1.089699

Solvation input

CPCM Dielectric -0.03561783Eh

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 -1676.50441293 Eh
Nuclear Repulsion 1273.11832801 Eh
Electronic Energy -2949.62274094 Eh
One Electron Energy -4841.36737961 Eh
Two Electron Energy 1891.74463867 Eh
Potential Energy -3348.37608730 Eh
Kinetic Energy 1671.87167438 Eh
Virial Ratio 2.00277099
Dispersion correction -0.011422442 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.35058 4.80740 1.45682
y -5.67601 4.82256 -0.85345
z -10.43770 8.64862 -1.78908
μ [Debye] 6.25277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50441293 Eh
Final Single Point Energy -1676.51583537
CPCM Dielectric -0.03561783 Eh
Nuclear Repulsion 1273.11832801 Eh
Dispersion correction -0.011422442 Eh

Report data Creative Commons License
This HTML file Creative Commons License