GENERAL INFO

Title: Oxydemeton-methyl_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381759
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 1.816306
S1 O6 1.517073
S1 C8 1.813230
S2 P3 2.081627
S2 C9 1.828952
P3 O7 1.479909
P3 O4 1.591814
P3 O5 1.588980
O4 C12 1.436469
O5 C13 1.431980
C8 H14 1.092677
C8 C9 1.512845
C8 H15 1.089136
C9 H17 1.088214
C9 H16 1.089924
C10 H19 1.091407
C10 C11 1.516958
C10 H18 1.091644
C11 H21 1.090002
C11 H20 1.089534
C11 H22 1.089241
C12 H24 1.086216
C12 H23 1.089937
C12 H25 1.089416
C13 H26 1.090325
C13 H28 1.089002
C13 H27 1.086478

Solvation input

CPCM Dielectric -0.04491137Eh

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 -1676.50128876 Eh
Nuclear Repulsion 1344.53549988 Eh
Electronic Energy -3021.03678864 Eh
One Electron Energy -4984.45052613 Eh
Two Electron Energy 1963.41373749 Eh
Potential Energy -3348.39762174 Eh
Kinetic Energy 1671.89633298 Eh
Virial Ratio 2.00275433
Dispersion correction -0.013476865 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.49345 7.07220 0.57874
y 1.39690 -1.06572 0.33118
z -5.64822 4.74375 -0.90447
μ [Debye] 2.85621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50128876 Eh
Final Single Point Energy -1676.51476562
CPCM Dielectric -0.04491137 Eh
Nuclear Repulsion 1344.53549988 Eh
Dispersion correction -0.013476865 Eh

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