GENERAL INFO

Title: Acetamiprid_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353002
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H11ClN4
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 C14 1.735900
N2 C8 1.331100
N2 C9 1.450117
N2 C6 1.454780
N3 C14 1.308572
N3 C11 1.328613
N4 C15 1.305464
N4 C8 1.309507
N5 C15 1.161687
C6 H17 1.090665
C6 H16 1.091183
C6 C7 1.504328
C7 C10 1.390744
C7 C11 1.386454
C8 C12 1.495811
C9 H19 1.091134
C9 H20 1.089427
C9 H18 1.084287
C10 H21 1.083057
C10 C13 1.382482
C11 H22 1.084851
C12 H23 1.089633
C12 H25 1.087118
C12 H24 1.090926
C13 C14 1.386106
C13 H26 1.080637

Solvation input

CPCM Dielectric -0.04277228Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1066.95564776 Eh
Nuclear Repulsion 1030.19068812 Eh
Electronic Energy -2097.14633588 Eh
One Electron Energy -3501.20931509 Eh
Two Electron Energy 1404.06297921 Eh
Potential Energy -2130.60127535 Eh
Kinetic Energy 1063.64562759 Eh
Virial Ratio 2.00311196
Dispersion correction -0.011330723 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.37390 -20.20869 1.16521
y -16.91256 11.92074 -4.99182
z -4.95696 2.48087 -2.47609
μ [Debye] 14.46972

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1066.95564776 Eh
Final Single Point Energy -1066.96697849
CPCM Dielectric -0.04277228 Eh
Nuclear Repulsion 1030.19068812 Eh
Dispersion correction -0.011330723 Eh

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