GENERAL INFO

Title: Acetamiprid_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285459
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H12ClN4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.501736
C1 H16 1.085990
C1 H18 1.085839
C1 H17 1.085460
N2 C3 1.541081
N2 C11 1.491271
N2 H27 1.021067
C3 C4 1.495929
C3 H20 1.089763
C3 H19 1.085975
C4 C5 1.396518
C4 C10 1.389130
C5 C6 1.376266
C5 H21 1.081175
C6 C7 1.395116
C6 H22 1.080138
C7 Cl8 1.714279
C7 N9 1.316342
N9 C10 1.324003
C10 H23 1.087764
C11 C12 1.488243
C11 N13 1.255179
C12 H26 1.092424
C12 H24 1.090121
C12 H25 1.088675
N13 C14 1.342303
C14 N15 1.149754

Total SCF energy

Value Units
Total Energy -1067.23907887 Eh
Nuclear Repulsion 1032.29733692 Eh
Electronic Energy -2099.53641579 Eh
One Electron Energy -3488.43924237 Eh
Two Electron Energy 1388.90282658 Eh
Potential Energy -2130.65359395 Eh
Kinetic Energy 1063.41451508 Eh
Virial Ratio 2.00359649
Dispersion correction -0.012465392 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -22.56720 18.86296 -3.70424
y -12.62125 9.56729 -3.05396
z 0.69388 -0.69852 -0.00464
μ [Debye] 12.20279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.23907887 Eh
Final Single Point Energy -1067.25417846
Nuclear Repulsion 1032.29733692 Eh
Zero point vibrational energy 0.21710543 Eh
Dispersion correction -0.012465392 Eh
Total enthalpy -1067.02162665 Eh
Final Gibbs free energy -1067.07807213 Eh

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