GENERAL INFO

Title: Imidacloprid_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352727
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 1.734611
O2 N8 1.228045
O3 N8 1.220105
N4 C12 1.343590
N4 C9 1.457031
N4 C11 1.443634
N5 H24 1.006453
N5 C10 1.453829
N5 C12 1.331152
N6 C12 1.333345
N6 N8 1.322779
N7 C15 1.329353
N7 C17 1.311756
C9 C10 1.521720
C9 H18 1.087997
C9 H19 1.093112
C10 H20 1.086480
C10 H21 1.091064
C11 H23 1.088651
C11 H22 1.090840
C11 C13 1.506802
C13 C15 1.387866
C13 C14 1.389558
C14 H25 1.082930
C14 C16 1.383170
C15 H26 1.084098
C16 H27 1.080490
C16 C17 1.383969

Solvation input

CPCM Dielectric -0.05122543Eh

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 -1233.39480358 Eh
Nuclear Repulsion 1294.68490556 Eh
Electronic Energy -2528.07970914 Eh
One Electron Energy -4257.87406663 Eh
Two Electron Energy 1729.79435749 Eh
Potential Energy -2463.09396799 Eh
Kinetic Energy 1229.69916441 Eh
Virial Ratio 2.00300532
Dispersion correction -0.011780874 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.19219 11.37261 1.18042
y 13.16673 -8.23507 4.93166
z -8.22991 6.16251 -2.06741
μ [Debye] 13.91942

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.39480358 Eh
Final Single Point Energy -1233.40658445
CPCM Dielectric -0.05122543 Eh
Nuclear Repulsion 1294.68490556 Eh
Dispersion correction -0.011780874 Eh

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