GENERAL INFO

Title: Oxydemeton-methyl_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381758
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 O6 1.518870
S1 C8 1.816119
S1 C10 1.811638
S2 P3 2.078159
S2 C9 1.828208
P3 O4 1.596814
P3 O5 1.587146
P3 O7 1.484259
O4 C12 1.433582
O5 C13 1.435386
C8 H14 1.091241
C8 C9 1.512485
C8 H15 1.092631
C9 H16 1.090106
C9 H17 1.088126
C10 H18 1.089694
C10 H19 1.091603
C10 C11 1.515233
C11 H22 1.089412
C11 H20 1.090775
C11 H21 1.089781
C12 H24 1.090570
C12 H23 1.089378
C12 H25 1.086377
C13 H26 1.086452
C13 H28 1.088554
C13 H27 1.088893

Solvation input

CPCM Dielectric -0.04369241Eh

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 -1676.49830677 Eh
Nuclear Repulsion 1344.41088788 Eh
Electronic Energy -3020.90919465 Eh
One Electron Energy -4984.52928819 Eh
Two Electron Energy 1963.62009354 Eh
Potential Energy -3348.39435190 Eh
Kinetic Energy 1671.89604513 Eh
Virial Ratio 2.00275272
Dispersion correction -0.013210491 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.85162 8.12007 1.26845
y -3.37478 1.40579 -1.96900
z -8.41718 7.76616 -0.65102
μ [Debye] 6.17910

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.49830677 Eh
Final Single Point Energy -1676.51151726
CPCM Dielectric -0.04369241 Eh
Nuclear Repulsion 1344.41088788 Eh
Dispersion correction -0.013210491 Eh

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