GENERAL INFO

Title: Imidacloprid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352737
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 1.727922
O2 N8 1.200599
O3 N8 1.224410
N4 C9 1.448286
N4 C12 1.356787
N4 C11 1.445472
N5 C10 1.446215
N5 C12 1.341744
N5 H24 1.006331
N6 C12 1.309725
N6 N8 1.355211
N7 C17 1.309461
N7 C15 1.325489
C9 H19 1.090260
C9 C10 1.527952
C9 H18 1.095905
C10 H21 1.088626
C10 H20 1.094037
C11 H22 1.088656
C11 H23 1.092634
C11 C13 1.506071
C13 C15 1.391502
C13 C14 1.389709
C14 H25 1.084068
C14 C16 1.382660
C15 H26 1.084875
C16 H27 1.080224
C16 C17 1.387973

Total SCF energy

Value Units
Total Energy -1233.36494754 Eh
Nuclear Repulsion 1303.20973706 Eh
Electronic Energy -2536.57468460 Eh
One Electron Energy -4275.21654982 Eh
Two Electron Energy 1738.64186522 Eh
Potential Energy -2463.09865778 Eh
Kinetic Energy 1229.73371023 Eh
Virial Ratio 2.00295286
Dispersion correction -0.011956337 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.04271 11.46307 0.42036
y 16.10867 -12.44330 3.66537
z 3.53618 -3.14797 0.38820
μ [Debye] 9.42947

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.36494754 Eh
Final Single Point Energy -1233.37690388
Nuclear Repulsion 1303.20973706 Eh
Dispersion correction -0.011956337 Eh

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