GENERAL INFO

Title: Imidacloprid_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352736
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 1.727684
O2 N8 1.224614
O3 N8 1.200809
N4 C12 1.356166
N4 C9 1.447619
N4 C11 1.444361
N5 H24 1.006033
N5 C10 1.445633
N5 C12 1.341021
N6 C12 1.310303
N6 N8 1.354897
N7 C17 1.309618
N7 C15 1.325223
C9 C10 1.528770
C9 H18 1.090415
C9 H19 1.095892
C10 H20 1.088833
C10 H21 1.094236
C11 H23 1.088695
C11 H22 1.092731
C11 C13 1.505660
C13 C15 1.391345
C13 C14 1.389571
C14 H25 1.084073
C14 C16 1.382532
C15 H26 1.084924
C16 H27 1.080185
C16 C17 1.387657

Total SCF energy

Value Units
Total Energy -1233.36491195 Eh
Nuclear Repulsion 1301.74989833 Eh
Electronic Energy -2535.11481027 Eh
One Electron Energy -4272.29822461 Eh
Two Electron Energy 1737.18341434 Eh
Potential Energy -2463.10154637 Eh
Kinetic Energy 1229.73663442 Eh
Virial Ratio 2.00295045
Dispersion correction -0.011913371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.22339 10.81011 0.58672
y 14.33148 -10.97401 3.35747
z -9.21294 7.73599 -1.47695
μ [Debye] 9.44175

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.36491195 Eh
Final Single Point Energy -1233.37682532
Nuclear Repulsion 1301.74989833 Eh
Dispersion correction -0.011913371 Eh

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