GENERAL INFO

Title: Imidacloprid_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352735
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 1.728135
O2 N8 1.224269
O3 N8 1.200694
N4 C9 1.447992
N4 C12 1.356335
N4 C11 1.445529
N5 C10 1.446209
N5 H24 1.006182
N5 C12 1.341428
N6 N8 1.354902
N6 C12 1.309638
N7 C17 1.309146
N7 C15 1.325594
C9 H18 1.090328
C9 C10 1.528999
C9 H19 1.096124
C10 H21 1.094360
C10 H20 1.088861
C11 H23 1.088557
C11 H22 1.092446
C11 C13 1.506242
C13 C15 1.391843
C13 C14 1.389965
C14 C16 1.382662
C14 H25 1.084166
C15 H26 1.084504
C16 H27 1.080215
C16 C17 1.388040

Total SCF energy

Value Units
Total Energy -1233.36487566 Eh
Nuclear Repulsion 1304.44467948 Eh
Electronic Energy -2537.80955514 Eh
One Electron Energy -4277.74093471 Eh
Two Electron Energy 1739.93137957 Eh
Potential Energy -2463.09688731 Eh
Kinetic Energy 1229.73201165 Eh
Virial Ratio 2.00295419
Dispersion correction -0.011946167 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.04739 11.35219 0.30480
y 16.90270 -13.13841 3.76429
z -3.97163 3.76189 -0.20974
μ [Debye] 9.61417

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.36487566 Eh
Final Single Point Energy -1233.37682183
Nuclear Repulsion 1304.44467948 Eh
Dispersion correction -0.011946167 Eh

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