GENERAL INFO

Title: Imidacloprid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352734
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 1.735042
O2 N8 1.216318
O3 N8 1.226254
N4 C9 1.454774
N4 C12 1.344188
N4 C11 1.447781
N5 C10 1.451912
N5 H24 1.006426
N5 C12 1.330829
N6 N8 1.328060
N6 C12 1.329273
N7 C15 1.329456
N7 C17 1.308986
C9 H19 1.088707
C9 C10 1.526194
C9 H18 1.094184
C10 H21 1.087783
C10 H20 1.092053
C11 H22 1.088357
C11 C13 1.504910
C11 H23 1.090783
C13 C15 1.387021
C13 C14 1.393205
C14 C16 1.382078
C14 H25 1.082361
C15 H26 1.085157
C16 C17 1.386896
C16 H27 1.080731

Solvation input

CPCM Dielectric -0.03823930Eh

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 -1233.39606570 Eh
Nuclear Repulsion 1305.55161452 Eh
Electronic Energy -2538.94768021 Eh
One Electron Energy -4279.73726843 Eh
Two Electron Energy 1740.78958822 Eh
Potential Energy -2463.10134862 Eh
Kinetic Energy 1229.70528292 Eh
Virial Ratio 2.00300136
Dispersion correction -0.012019181 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.92996 12.58593 -0.34403
y 13.23475 -9.44622 3.78854
z 1.85250 -1.99944 -0.14694
μ [Debye] 9.67653

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.3960657 Eh
Final Single Point Energy -1233.40808488
CPCM Dielectric -0.0382393 Eh
Nuclear Repulsion 1305.55161452 Eh
Dispersion correction -0.012019181 Eh

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