GENERAL INFO

Title: Imidacloprid_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352726
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 1.734680
O2 N8 1.227465
O3 N8 1.219898
N4 C9 1.457546
N4 C12 1.345674
N4 C11 1.449446
N5 C10 1.454105
N5 C12 1.330402
N5 H24 1.006628
N6 C12 1.332658
N6 N8 1.323349
N7 C17 1.311614
N7 C15 1.329551
C9 H18 1.087872
C9 C10 1.521732
C9 H19 1.093401
C10 H21 1.091294
C10 H20 1.086814
C11 H23 1.087385
C11 H22 1.089866
C11 C13 1.505425
C13 C15 1.388267
C13 C14 1.389957
C14 C16 1.383674
C14 H25 1.083109
C15 H26 1.083491
C16 H27 1.080393
C16 C17 1.384467

Solvation input

CPCM Dielectric -0.05104496Eh

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 -1233.39464232 Eh
Nuclear Repulsion 1303.14551936 Eh
Electronic Energy -2536.54016168 Eh
One Electron Energy -4274.91838592 Eh
Two Electron Energy 1738.37822425 Eh
Potential Energy -2463.09871786 Eh
Kinetic Energy 1229.70407554 Eh
Virial Ratio 2.00300118
Dispersion correction -0.011988590 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.55734 11.36189 0.80455
y 16.27805 -10.41320 5.86485
z -4.02312 3.75461 -0.26851
μ [Debye] 15.06236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1233.39464232 Eh
Final Single Point Energy -1233.40663091
CPCM Dielectric -0.05104496 Eh
Nuclear Repulsion 1303.14551936 Eh
Dispersion correction -0.011988590 Eh

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