GENERAL INFO

Title: Imidacloprid_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352732
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 1.735283
O2 N8 1.227323
O3 N8 1.216197
N4 C12 1.341132
N4 C9 1.453049
N4 C11 1.440202
N5 H24 1.005757
N5 C10 1.451000
N5 C12 1.329558
N6 C12 1.330402
N6 N8 1.326510
N7 C15 1.327607
N7 C17 1.310814
C9 C10 1.530253
C9 H18 1.089595
C9 H19 1.092903
C10 H20 1.087828
C10 H21 1.091160
C11 H23 1.089384
C11 H22 1.092196
C11 C13 1.507381
C13 C15 1.388932
C13 C14 1.389516
C14 H25 1.083283
C14 C16 1.383680
C15 H26 1.084468
C16 H27 1.080707
C16 C17 1.384457

Solvation input

CPCM Dielectric -0.04219088Eh

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 -1233.39499963 Eh
Nuclear Repulsion 1289.63550543 Eh
Electronic Energy -2523.03050506 Eh
One Electron Energy -4247.86363707 Eh
Two Electron Energy 1724.83313201 Eh
Potential Energy -2463.09461863 Eh
Kinetic Energy 1229.69961899 Eh
Virial Ratio 2.00300511
Dispersion correction -0.011651185 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.44048 11.50507 1.06458
y 13.23959 -8.52966 4.70992
z -8.08176 6.13657 -1.94519
μ [Debye] 13.23213

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.39499963 Eh
Final Single Point Energy -1233.40665082
CPCM Dielectric -0.04219088 Eh
Nuclear Repulsion 1289.63550543 Eh
Dispersion correction -0.011651185 Eh

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