GENERAL INFO

Title: Imidacloprid_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352725
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 1.735600
O2 N8 1.219832
O3 N8 1.227483
N4 C9 1.458278
N4 C12 1.343321
N4 C11 1.440896
N5 C10 1.454640
N5 H24 1.006342
N5 C12 1.330291
N6 N8 1.323569
N6 C12 1.332155
N7 C15 1.332136
N7 C17 1.308392
C9 H19 1.092768
C9 H18 1.087830
C9 C10 1.524400
C10 H21 1.091323
C10 H20 1.086893
C11 C13 1.507900
C11 H22 1.090976
C11 H23 1.090107
C13 C15 1.385471
C13 C14 1.392482
C14 C16 1.380806
C14 H25 1.083353
C15 H26 1.082962
C16 C17 1.386193
C16 H27 1.080415

Solvation input

CPCM Dielectric -0.05441373Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1233.39425785 Eh
Nuclear Repulsion 1312.92472314 Eh
Electronic Energy -2546.31898098 Eh
One Electron Energy -4295.01232459 Eh
Two Electron Energy 1748.69334361 Eh
Potential Energy -2463.08794859 Eh
Kinetic Energy 1229.69369074 Eh
Virial Ratio 2.00300934
Dispersion correction -0.011900772 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.70521 11.64057 -0.06464
y 15.66952 -10.77359 4.89593
z -9.36327 6.96344 -2.39983
μ [Debye] 13.86003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.39425785 Eh
Final Single Point Energy -1233.40615862
CPCM Dielectric -0.05441373 Eh
Nuclear Repulsion 1312.92472314 Eh
Dispersion correction -0.011900772 Eh

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