GENERAL INFO

Title: Oxydemeton-methyl_CONF370_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381770
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 1.820281
S1 O6 1.517055
S1 C10 1.814059
S2 C9 1.823936
S2 P3 2.073144
P3 O7 1.483067
P3 O5 1.595610
P3 O4 1.592438
O4 C12 1.438138
O5 C13 1.433957
C8 C9 1.513753
C8 H15 1.090998
C8 H14 1.091304
C9 H16 1.088784
C9 H17 1.090224
C10 H19 1.091512
C10 C11 1.515054
C10 H18 1.091588
C11 H21 1.089851
C11 H22 1.089380
C11 H20 1.088881
C12 H24 1.089398
C12 H23 1.086092
C12 H25 1.089231
C13 H26 1.086031
C13 H27 1.090150
C13 H28 1.089150

Solvation input

CPCM Dielectric -0.04296075Eh

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 -1676.50197896 Eh
Nuclear Repulsion 1260.95031562 Eh
Electronic Energy -2937.45229458 Eh
One Electron Energy -4817.29233502 Eh
Two Electron Energy 1879.84004044 Eh
Potential Energy -3348.38912052 Eh
Kinetic Energy 1671.88714156 Eh
Virial Ratio 2.00276026
Dispersion correction -0.010878412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.31762 8.08580 1.76818
y -6.11202 5.07545 -1.03656
z -7.57556 6.20052 -1.37503
μ [Debye] 6.27347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50197896 Eh
Final Single Point Energy -1676.51285737
CPCM Dielectric -0.04296075 Eh
Nuclear Repulsion 1260.95031562 Eh
Dispersion correction -0.010878412 Eh

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