GENERAL INFO

Title: Acetamiprid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352995
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 1.735678
N2 C9 1.455192
N2 C8 1.329836
N2 C6 1.458851
N3 C11 1.331546
N3 C14 1.309028
N4 C15 1.304728
N4 C8 1.313362
N5 C15 1.164530
C6 H16 1.086594
C6 C7 1.502753
C6 H17 1.090031
C7 C10 1.393671
C7 C11 1.385268
C8 C12 1.493266
C9 H18 1.089580
C9 H19 1.089453
C9 H20 1.086225
C10 H21 1.082035
C10 C13 1.381041
C11 H22 1.084130
C12 H24 1.086801
C12 H25 1.091004
C12 H23 1.089847
C13 C14 1.387012
C13 H26 1.080357

Solvation input

CPCM Dielectric -0.04344334Eh

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 -1066.95084141 Eh
Nuclear Repulsion 1015.98067816 Eh
Electronic Energy -2082.93151957 Eh
One Electron Energy -3472.06375925 Eh
Two Electron Energy 1389.13223968 Eh
Potential Energy -2130.57900522 Eh
Kinetic Energy 1063.62816382 Eh
Virial Ratio 2.00312391
Dispersion correction -0.011214371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.51624 -19.77337 -0.25713
y -11.80898 8.26122 -3.54777
z 0.11822 -0.54152 -0.42331
μ [Debye] 9.10516

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1066.95084141 Eh
Final Single Point Energy -1066.96205578
CPCM Dielectric -0.04344334 Eh
Nuclear Repulsion 1015.98067816 Eh
Dispersion correction -0.011214371 Eh

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