GENERAL INFO

Title: Acetamiprid_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285460
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 1.456530
C1 H17 1.092602
C1 H16 1.088366
C1 H18 1.085256
N2 C3 1.453494
N2 C11 1.357813
C3 C4 1.513140
C3 H19 1.091947
C3 H20 1.089563
C4 C5 1.397353
C4 C10 1.369495
C5 C6 1.381307
C5 H21 1.082495
C6 C7 1.379771
C6 H22 1.079922
C7 Cl8 1.689631
C7 N9 1.341081
N9 C10 1.348328
N9 H27 1.011994
C10 H23 1.080962
C11 C12 1.496227
C11 N13 1.296367
C12 H24 1.090427
C12 H26 1.090003
C12 H25 1.086678
N13 C14 1.331160
C14 N15 1.153344

Total SCF energy

Value Units
Total Energy -1067.28741299 Eh
Nuclear Repulsion 1047.74623169 Eh
Electronic Energy -2115.03364468 Eh
One Electron Energy -3519.53897743 Eh
Two Electron Energy 1404.50533275 Eh
Potential Energy -2130.74181039 Eh
Kinetic Energy 1063.45439740 Eh
Virial Ratio 2.00360431
Dispersion correction -0.011911720 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 23.49769 -24.62582 -1.12813
y -10.89708 7.12550 -3.77158
z 0.23222 -0.43502 -0.20280
μ [Debye] 10.01953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.28741299 Eh
Final Single Point Energy -1067.30179803
Nuclear Repulsion 1047.74623169 Eh
Zero point vibrational energy 0.2175346 Eh
Dispersion correction -0.011911720 Eh
Total enthalpy -1067.06862605 Eh
Final Gibbs free energy -1067.12559887 Eh

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