GENERAL INFO

Title: Oxydemeton-methyl_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381760
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 1.816409
S1 O6 1.516586
S1 C8 1.813041
S2 P3 2.081860
S2 C9 1.829254
P3 O7 1.479453
P3 O4 1.592388
P3 O5 1.588526
O4 C12 1.436806
O5 C13 1.432458
C8 H14 1.092817
C8 C9 1.513254
C8 H15 1.089380
C9 H17 1.088298
C9 H16 1.090123
C10 H19 1.091310
C10 C11 1.517299
C10 H18 1.091697
C11 H20 1.090032
C11 H22 1.089656
C11 H21 1.089528
C12 H25 1.086634
C12 H24 1.090472
C12 H23 1.090006
C13 H26 1.090350
C13 H28 1.089145
C13 H27 1.086526

Solvation input

CPCM Dielectric -0.04470967Eh

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 -1676.50103465 Eh
Nuclear Repulsion 1346.04064320 Eh
Electronic Energy -3022.54167785 Eh
One Electron Energy -4987.46770330 Eh
Two Electron Energy 1964.92602544 Eh
Potential Energy -3348.39520243 Eh
Kinetic Energy 1671.89416778 Eh
Virial Ratio 2.00275548
Dispersion correction -0.013521685 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.28743 6.91836 0.63092
y 1.24001 -0.94576 0.29425
z -5.56380 4.69835 -0.86545
μ [Debye] 2.82317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50103465 Eh
Final Single Point Energy -1676.51455634
CPCM Dielectric -0.04470967 Eh
Nuclear Repulsion 1346.0406432 Eh
Dispersion correction -0.013521685 Eh

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