GENERAL INFO

Title: Acetamiprid_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353001
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 1.735656
N2 C8 1.331398
N2 C9 1.450212
N2 C6 1.454716
N3 C11 1.328477
N3 C14 1.308694
N4 C8 1.308907
N4 C15 1.305318
N5 C15 1.161776
C6 C7 1.504212
C6 H17 1.091045
C6 H16 1.090804
C7 C10 1.390817
C7 C11 1.386403
C8 C12 1.495681
C9 H18 1.091244
C9 H20 1.089517
C9 H19 1.084190
C10 H21 1.082878
C10 C13 1.382793
C11 H22 1.084869
C12 H23 1.087037
C12 H24 1.090691
C12 H25 1.089884
C13 H26 1.080750
C13 C14 1.386055

Solvation input

CPCM Dielectric -0.04270877Eh

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 -1066.95572433 Eh
Nuclear Repulsion 1028.83844485 Eh
Electronic Energy -2095.79416918 Eh
One Electron Energy -3498.50136911 Eh
Two Electron Energy 1402.70719993 Eh
Potential Energy -2130.60008465 Eh
Kinetic Energy 1063.64436032 Eh
Virial Ratio 2.00311322
Dispersion correction -0.011286238 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.65000 -19.84488 0.80511
y -17.32915 12.13724 -5.19191
z 6.27131 -4.06909 2.20222
μ [Debye] 14.48020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1066.95572433 Eh
Final Single Point Energy -1066.96701057
CPCM Dielectric -0.04270877 Eh
Nuclear Repulsion 1028.83844485 Eh
Dispersion correction -0.011286238 Eh

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