GENERAL INFO

Title: Oxydemeton-methyl_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381786
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 1.814945
S1 C8 1.822639
S1 O6 1.518801
S2 C9 1.824989
S2 P3 2.082271
P3 O4 1.592440
P3 O5 1.589816
P3 O7 1.480315
O4 C12 1.435404
O5 C13 1.432739
C8 C9 1.513921
C8 H15 1.090669
C8 H14 1.091389
C9 H16 1.089075
C9 H17 1.087522
C10 H18 1.091894
C10 H19 1.090990
C10 C11 1.515720
C11 H22 1.088884
C11 H21 1.089448
C11 H20 1.090597
C12 H23 1.090380
C12 H25 1.089569
C12 H24 1.086466
C13 H28 1.089485
C13 H26 1.091092
C13 H27 1.086618

Solvation input

CPCM Dielectric -0.04311893Eh

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 -1676.50149382 Eh
Nuclear Repulsion 1281.53725358 Eh
Electronic Energy -2958.03874740 Eh
One Electron Energy -4858.21432136 Eh
Two Electron Energy 1900.17557396 Eh
Potential Energy -3348.37044310 Eh
Kinetic Energy 1671.86894927 Eh
Virial Ratio 2.00277088
Dispersion correction -0.011874266 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.73923 6.62580 1.88657
y -0.85108 2.13035 1.27926
z -3.83674 3.83927 0.00254
μ [Debye] 5.79378

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50149382 Eh
Final Single Point Energy -1676.51336809
CPCM Dielectric -0.04311893 Eh
Nuclear Repulsion 1281.53725358 Eh
Dispersion correction -0.011874266 Eh

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