GENERAL INFO

Title: Imidacloprid_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352733
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 1.735188
O2 N8 1.215907
O3 N8 1.227059
N4 C9 1.453728
N4 C12 1.343008
N4 C11 1.444596
N5 C10 1.451709
N5 C12 1.330765
N5 H24 1.006214
N6 C12 1.329789
N6 N8 1.327501
N7 C17 1.310764
N7 C15 1.327137
C9 H19 1.089125
C9 C10 1.527490
C9 H18 1.093641
C10 H21 1.087776
C10 H20 1.091795
C11 H22 1.088368
C11 H23 1.091369
C11 C13 1.506681
C13 C15 1.389442
C13 C14 1.389401
C14 H25 1.083433
C14 C16 1.384311
C15 H26 1.084695
C16 H27 1.080664
C16 C17 1.384750

Solvation input

CPCM Dielectric -0.04160965Eh

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 -1233.39527530 Eh
Nuclear Repulsion 1296.62763340 Eh
Electronic Energy -2530.02290871 Eh
One Electron Energy -4261.90954483 Eh
Two Electron Energy 1731.88663613 Eh
Potential Energy -2463.09690173 Eh
Kinetic Energy 1229.70162642 Eh
Virial Ratio 2.00300370
Dispersion correction -0.011844866 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.97266 11.78017 0.80751
y 15.56526 -10.17495 5.39032
z 3.32002 -2.78470 0.53532
μ [Debye] 13.92065

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.3952753 Eh
Final Single Point Energy -1233.40712017
CPCM Dielectric -0.04160965 Eh
Nuclear Repulsion 1296.6276334 Eh
Dispersion correction -0.011844866 Eh

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