GENERAL INFO

Title: Acetamiprid_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352998
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 1.735777
N2 C8 1.332052
N2 C9 1.453879
N2 C6 1.456853
N3 C11 1.328563
N3 C14 1.309016
N4 C8 1.308293
N4 C15 1.305625
N5 C15 1.161962
C6 H16 1.090838
C6 H17 1.089398
C6 C7 1.503875
C7 C10 1.391089
C7 C11 1.385948
C8 C12 1.493593
C9 H20 1.085350
C9 H19 1.090019
C9 H18 1.090513
C10 H21 1.083576
C10 C13 1.382870
C11 H22 1.084472
C12 H24 1.087116
C12 H23 1.090457
C12 H25 1.091131
C13 H26 1.080658
C13 C14 1.386460

Solvation input

CPCM Dielectric -0.04245959Eh

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 -1066.95599763 Eh
Nuclear Repulsion 1030.49746786 Eh
Electronic Energy -2097.45346549 Eh
One Electron Energy -3501.87459318 Eh
Two Electron Energy 1404.42112770 Eh
Potential Energy -2130.59958197 Eh
Kinetic Energy 1063.64358434 Eh
Virial Ratio 2.00311421
Dispersion correction -0.011414269 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.63936 -19.84336 0.79600
y -17.83527 12.44449 -5.39078
z -4.21015 2.15876 -2.05139
μ [Debye] 14.79979

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1066.95599763 Eh
Final Single Point Energy -1066.9674119
CPCM Dielectric -0.04245959 Eh
Nuclear Repulsion 1030.49746786 Eh
Dispersion correction -0.011414269 Eh

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