GENERAL INFO

Title: Imidacloprid_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352731
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 1.735182
O2 N8 1.226550
O3 N8 1.216002
N4 C9 1.453996
N4 C12 1.343456
N4 C11 1.445522
N5 C10 1.451757
N5 C12 1.330957
N5 H24 1.006427
N6 C12 1.329652
N6 N8 1.327824
N7 C17 1.310611
N7 C15 1.327865
C9 H18 1.089079
C9 C10 1.527556
C9 H19 1.094000
C10 H21 1.092206
C10 H20 1.088103
C11 H23 1.088210
C11 H22 1.091026
C11 C13 1.506139
C13 C15 1.389754
C13 C14 1.390008
C14 C16 1.384098
C14 H25 1.083596
C15 H26 1.084578
C16 H27 1.080675
C16 C17 1.385187

Solvation input

CPCM Dielectric -0.04182950Eh

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 -1233.39554757 Eh
Nuclear Repulsion 1299.50399137 Eh
Electronic Energy -2532.89953894 Eh
One Electron Energy -4267.74145367 Eh
Two Electron Energy 1734.84191473 Eh
Potential Energy -2463.09394475 Eh
Kinetic Energy 1229.69839718 Eh
Virial Ratio 2.00300655
Dispersion correction -0.011880168 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.92000 11.56044 0.64044
y 16.51861 -10.91391 5.60471
z -3.88173 3.60961 -0.27212
μ [Debye] 14.35541

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.39554757 Eh
Final Single Point Energy -1233.40742774
CPCM Dielectric -0.0418295 Eh
Nuclear Repulsion 1299.50399137 Eh
Dispersion correction -0.011880168 Eh

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