GENERAL INFO

Title: Acetamiprid_0e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285456
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 1.466415
C1 H17 1.089794
C1 H16 1.087719
C1 H18 1.083486
N2 C3 1.476767
N2 C11 1.305085
C3 C4 1.511208
C3 H19 1.092817
C3 H20 1.088579
C4 C5 1.394512
C4 C10 1.387737
C5 C6 1.378498
C5 H21 1.084681
C6 C7 1.394014
C6 H22 1.080168
C7 Cl8 1.714344
C7 N9 1.317109
N9 C10 1.324543
C10 H23 1.086824
C11 C12 1.488076
C11 N13 1.352620
C12 H26 1.091736
C12 H24 1.087931
C12 H25 1.086423
N13 C14 1.350402
N13 H27 1.013796
C14 N15 1.146962

Total SCF energy

Value Units
Total Energy -1067.27566956 Eh
Nuclear Repulsion 1039.67307894 Eh
Electronic Energy -2106.94874850 Eh
One Electron Energy -3502.88055997 Eh
Two Electron Energy 1395.93181147 Eh
Potential Energy -2130.71425493 Eh
Kinetic Energy 1063.43858538 Eh
Virial Ratio 2.00360819
Dispersion correction -0.012024966 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 24.62922 -21.04053 3.58869
y -11.20179 8.94866 -2.25313
z 2.41068 -1.46953 0.94115
μ [Debye] 11.03301

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.27566956 Eh
Final Single Point Energy -1067.29002714
Nuclear Repulsion 1039.67307894 Eh
Zero point vibrational energy 0.21639923 Eh
Dispersion correction -0.012024966 Eh
Total enthalpy -1067.0577977 Eh
Final Gibbs free energy -1067.11505475 Eh

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