GENERAL INFO

Title: Imidacloprid_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352724
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 1.734984
O2 N8 1.227838
O3 N8 1.220351
N4 C9 1.458301
N4 C12 1.341659
N4 C11 1.445386
N5 C10 1.454443
N5 C12 1.330428
N5 H24 1.006169
N6 N8 1.323163
N6 C12 1.332970
N7 C15 1.330021
N7 C17 1.310111
C9 H18 1.092005
C9 H19 1.088360
C9 C10 1.525999
C10 H21 1.087031
C10 H20 1.090810
C11 H23 1.090992
C11 H22 1.090499
C11 C13 1.506066
C13 C14 1.391359
C13 C15 1.386106
C14 C16 1.382701
C14 H25 1.082301
C15 H26 1.084214
C16 C17 1.385159
C16 H27 1.080391

Solvation input

CPCM Dielectric -0.05701715Eh

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 -1233.39331678 Eh
Nuclear Repulsion 1317.40018334 Eh
Electronic Energy -2550.79350012 Eh
One Electron Energy -4303.92306398 Eh
Two Electron Energy 1753.12956386 Eh
Potential Energy -2463.08932308 Eh
Kinetic Energy 1229.69600630 Eh
Virial Ratio 2.00300669
Dispersion correction -0.012050176 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.51465 13.26827 -1.24639
y 18.69054 -12.76586 5.92468
z -1.79798 0.10678 -1.69119
μ [Debye] 15.97808

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.39331678 Eh
Final Single Point Energy -1233.40536696
CPCM Dielectric -0.05701715 Eh
Nuclear Repulsion 1317.40018334 Eh
Dispersion correction -0.012050176 Eh

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