GENERAL INFO

Title: Oxydemeton-methyl_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381765
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 1.817704
S1 O6 1.519399
S1 C10 1.813722
S2 P3 2.081789
S2 C9 1.831270
P3 O7 1.480961
P3 O4 1.589310
P3 O5 1.591351
O4 C12 1.433761
O5 C13 1.436247
C8 H14 1.090748
C8 H15 1.092232
C8 C9 1.513269
C9 H16 1.088339
C9 H17 1.089174
C10 H19 1.091518
C10 C11 1.516200
C10 H18 1.091489
C11 H21 1.089779
C11 H22 1.088912
C11 H20 1.088251
C12 H25 1.090067
C12 H23 1.088617
C12 H24 1.086110
C13 H27 1.089150
C13 H26 1.089246
C13 H28 1.086346

Solvation input

CPCM Dielectric -0.04989841Eh

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 -1676.49988515 Eh
Nuclear Repulsion 1334.48639665 Eh
Electronic Energy -3010.98628180 Eh
One Electron Energy -4964.22214356 Eh
Two Electron Energy 1953.23586176 Eh
Potential Energy -3348.38812088 Eh
Kinetic Energy 1671.88823573 Eh
Virial Ratio 2.00275835
Dispersion correction -0.012861001 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.60466 9.20189 0.59722
y -7.26581 3.99817 -3.26764
z -5.66178 4.51794 -1.14384
μ [Debye] 8.92982

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.49988515 Eh
Final Single Point Energy -1676.51274615
CPCM Dielectric -0.04989841 Eh
Nuclear Repulsion 1334.48639665 Eh
Dispersion correction -0.012861001 Eh

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