GENERAL INFO

Title: Imidacloprid_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352730
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN5O2
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
Cl1 C17 1.736115
O2 N8 1.216382
O3 N8 1.227313
N4 C9 1.454595
N4 C12 1.339839
N4 C11 1.438345
N5 C10 1.450391
N5 H24 1.005624
N5 C12 1.326405
N6 N8 1.326613
N6 C12 1.331247
N7 C15 1.329600
N7 C17 1.308217
C9 H19 1.091034
C9 H18 1.090536
C9 C10 1.536510
C10 H21 1.089633
C10 H20 1.089445
C11 H23 1.090834
C11 H22 1.091830
C11 C13 1.508128
C13 C15 1.386853
C13 C14 1.391376
C14 C16 1.382039
C14 H25 1.083546
C15 H26 1.083770
C16 C17 1.386189
C16 H27 1.080714

Solvation input

CPCM Dielectric -0.04487875Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1233.39348728 Eh
Nuclear Repulsion 1309.09557208 Eh
Electronic Energy -2542.48905936 Eh
One Electron Energy -4287.38113855 Eh
Two Electron Energy 1744.89207919 Eh
Potential Energy -2463.09009319 Eh
Kinetic Energy 1229.69660590 Eh
Virial Ratio 2.00300634
Dispersion correction -0.011821265 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.95753 11.81094 -0.14660
y 15.37119 -10.81173 4.55946
z -8.93921 6.91788 -2.02133
μ [Debye] 12.68251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.39348728 Eh
Final Single Point Energy -1233.40530855
CPCM Dielectric -0.04487875 Eh
Nuclear Repulsion 1309.09557208 Eh
Dispersion correction -0.011821265 Eh

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