GENERAL INFO

Title: Acetamiprid_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352996
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 1.735244
N2 C8 1.329584
N2 C9 1.455891
N2 C6 1.452005
N3 C14 1.310635
N3 C11 1.329635
N4 C15 1.304921
N4 C8 1.312140
N5 C15 1.164711
C6 H16 1.089976
C6 H17 1.090081
C6 C7 1.505045
C7 C10 1.390026
C7 C11 1.386601
C8 C12 1.492014
C9 H20 1.085589
C9 H18 1.090577
C9 H19 1.087835
C10 H21 1.082930
C10 C13 1.383402
C11 H22 1.084260
C12 H25 1.086887
C12 H23 1.091562
C12 H24 1.089327
C13 C14 1.384650
C13 H26 1.080493

Solvation input

CPCM Dielectric -0.05064019Eh

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 -1066.95080045 Eh
Nuclear Repulsion 1026.74481020 Eh
Electronic Energy -2093.69561065 Eh
One Electron Energy -3494.11869028 Eh
Two Electron Energy 1400.42307964 Eh
Potential Energy -2130.58133518 Eh
Kinetic Energy 1063.63053473 Eh
Virial Ratio 2.00312163
Dispersion correction -0.011320095 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.26204 -20.29620 0.96584
y -16.54755 11.32420 -5.22336
z -4.11608 1.95320 -2.16288
μ [Debye] 14.57812

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1066.95080045 Eh
Final Single Point Energy -1066.96212055
CPCM Dielectric -0.05064019 Eh
Nuclear Repulsion 1026.7448102 Eh
Dispersion correction -0.011320095 Eh

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