GENERAL INFO

Title: Acetamiprid_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285457
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 1.466412
C1 H17 1.089793
C1 H16 1.087721
C1 H18 1.083485
N2 C3 1.476768
N2 C11 1.305085
C3 C4 1.511206
C3 H19 1.092816
C3 H20 1.088580
C4 C5 1.394512
C4 C10 1.387737
C5 C6 1.378498
C5 H21 1.084681
C6 C7 1.394015
C6 H22 1.080169
C7 Cl8 1.714344
C7 N9 1.317109
N9 C10 1.324542
C10 H23 1.086824
C11 C12 1.488079
C11 N13 1.352620
C12 H26 1.091733
C12 H24 1.087931
C12 H25 1.086422
N13 C14 1.350401
N13 H27 1.013796
C14 N15 1.146962

Total SCF energy

Value Units
Total Energy -1067.27566979 Eh
Nuclear Repulsion 1039.67413209 Eh
Electronic Energy -2106.94980187 Eh
One Electron Energy -3502.88261608 Eh
Two Electron Energy 1395.93281421 Eh
Potential Energy -2130.71430127 Eh
Kinetic Energy 1063.43863148 Eh
Virial Ratio 2.00360814
Dispersion correction -0.012024947 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 24.62901 -21.04032 3.58869
y -11.20271 8.94940 -2.25330
z 2.41094 -1.46969 0.94125
μ [Debye] 11.03327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.27566979 Eh
Final Single Point Energy -1067.29002711
Nuclear Repulsion 1039.67413209 Eh
Zero point vibrational energy 0.21639922 Eh
Dispersion correction -0.012024947 Eh
Total enthalpy -1067.05779759 Eh
Final Gibbs free energy -1067.11505465 Eh

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