GENERAL INFO

Title: Acetamiprid_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352994
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 1.735371
N2 C6 1.454133
N2 C8 1.331145
N2 C9 1.454488
N3 C11 1.328869
N3 C14 1.311793
N4 C8 1.312121
N4 C15 1.304742
N5 C15 1.165193
C6 H17 1.087368
C6 H16 1.090913
C6 C7 1.505196
C7 C11 1.388233
C7 C10 1.389222
C8 C12 1.493675
C9 H19 1.087415
C9 H18 1.090648
C9 H20 1.086991
C10 C13 1.383770
C10 H21 1.082787
C11 H22 1.083967
C12 H23 1.090749
C12 H24 1.089899
C12 H25 1.086815
C13 C14 1.383853
C13 H26 1.080326

Solvation input

CPCM Dielectric -0.04656448Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1066.95096695 Eh
Nuclear Repulsion 1013.87135312 Eh
Electronic Energy -2080.82232007 Eh
One Electron Energy -3467.88473925 Eh
Two Electron Energy 1387.06241918 Eh
Potential Energy -2130.57848263 Eh
Kinetic Energy 1063.62751568 Eh
Virial Ratio 2.00312464
Dispersion correction -0.011238099 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.28585 -18.66356 -1.37771
y -14.10582 9.18127 -4.92455
z -0.60755 -0.24894 -0.85649
μ [Debye] 13.17888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1066.95096695 Eh
Final Single Point Energy -1066.96220505
CPCM Dielectric -0.04656448 Eh
Nuclear Repulsion 1013.87135312 Eh
Dispersion correction -0.011238099 Eh

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