GENERAL INFO

Title: Imidacloprid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352738
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 1.727834
O2 N8 1.201872
O3 N8 1.223856
N4 C9 1.449065
N4 C12 1.355391
N4 C11 1.447727
N5 C10 1.446657
N5 H24 1.006211
N5 C12 1.340905
N6 N8 1.353877
N6 C12 1.310703
N7 C15 1.326762
N7 C17 1.308118
C9 H19 1.089927
C9 C10 1.528725
C9 H18 1.096079
C10 H21 1.089174
C10 H20 1.094474
C11 H22 1.088425
C11 C13 1.504811
C11 H23 1.091877
C13 C15 1.386504
C13 C14 1.394824
C14 C16 1.380294
C14 H25 1.082559
C15 H26 1.086549
C16 C17 1.390318
C16 H27 1.080248

Total SCF energy

Value Units
Total Energy -1233.36703775 Eh
Nuclear Repulsion 1308.79600449 Eh
Electronic Energy -2542.16304224 Eh
One Electron Energy -4286.36643005 Eh
Two Electron Energy 1744.20338780 Eh
Potential Energy -2463.10273122 Eh
Kinetic Energy 1229.73569347 Eh
Virial Ratio 2.00295295
Dispersion correction -0.012080381 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.92989 12.60746 -0.32243
y 13.23777 -10.75322 2.48455
z 1.75070 -1.88602 -0.13532
μ [Debye] 6.37746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.36703775 Eh
Final Single Point Energy -1233.37911813
Nuclear Repulsion 1308.79600449 Eh
Dispersion correction -0.012080381 Eh

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