GENERAL INFO

Title: Oxydemeton-methyl_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381763
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 1.821687
S1 C10 1.813322
S1 O6 1.518346
S2 P3 2.079971
S2 C9 1.832022
P3 O7 1.481470
P3 O5 1.591904
P3 O4 1.588360
O4 C12 1.432729
O5 C13 1.435814
C8 C9 1.511492
C8 H15 1.091418
C8 H14 1.089639
C9 H17 1.088852
C9 H16 1.088810
C10 H18 1.090703
C10 H19 1.091825
C10 C11 1.514878
C11 H22 1.089219
C11 H21 1.088745
C11 H20 1.090672
C12 H24 1.090670
C12 H23 1.086399
C12 H25 1.088775
C13 H27 1.085825
C13 H28 1.089445
C13 H26 1.088711

Solvation input

CPCM Dielectric -0.04300315Eh

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 -1676.50097956 Eh
Nuclear Repulsion 1288.35054505 Eh
Electronic Energy -2964.85152461 Eh
One Electron Energy -4871.74265838 Eh
Two Electron Energy 1906.89113377 Eh
Potential Energy -3348.36978125 Eh
Kinetic Energy 1671.86880169 Eh
Virial Ratio 2.00277066
Dispersion correction -0.012421043 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.96643 2.90788 1.94145
y -2.01467 2.49757 0.48290
z -4.87828 4.45841 -0.41987
μ [Debye] 5.19591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50097956 Eh
Final Single Point Energy -1676.51340061
CPCM Dielectric -0.04300315 Eh
Nuclear Repulsion 1288.35054505 Eh
Dispersion correction -0.012421043 Eh

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