GENERAL INFO

Title: Acetamiprid_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353006
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 1.727124
N2 C8 1.346893
N2 C9 1.445403
N2 C6 1.455274
N3 C11 1.324663
N3 C14 1.310074
N4 C8 1.295648
N4 C15 1.318581
N5 C15 1.157973
C6 C7 1.504608
C6 H16 1.093101
C6 H17 1.087529
C7 C11 1.391384
C7 C10 1.389345
C8 C12 1.501580
C9 H20 1.089173
C9 H19 1.086178
C9 H18 1.092952
C10 H21 1.083896
C10 C13 1.382804
C11 H22 1.084672
C12 H23 1.090679
C12 H24 1.090158
C12 H25 1.086909
C13 H26 1.080179
C13 C14 1.387420

Total SCF energy

Value Units
Total Energy -1066.92592986 Eh
Nuclear Repulsion 1017.01414061 Eh
Electronic Energy -2083.94007047 Eh
One Electron Energy -3474.75653644 Eh
Two Electron Energy 1390.81646596 Eh
Potential Energy -2130.60778769 Eh
Kinetic Energy 1063.68185783 Eh
Virial Ratio 2.00304985
Dispersion correction -0.011261818 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.52570 -18.26214 -0.73644
y -15.71446 12.21474 -3.49971
z -1.16370 0.53945 -0.62424
μ [Debye] 9.22782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1066.92592986 Eh
Final Single Point Energy -1066.93719168
Nuclear Repulsion 1017.01414061 Eh
Dispersion correction -0.011261818 Eh

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