GENERAL INFO

Title: CLONIDINE_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285398
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H10Cl2N3
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
Cl1 C10 1.720945
Cl2 C11 1.723921
N3 C6 1.465757
N3 C8 1.331918
N3 H19 1.004188
N4 C9 1.422449
N4 C8 1.326299
N4 H20 1.006776
N5 C7 1.464192
N5 C8 1.327615
N5 H24 1.005142
C6 C7 1.536456
C6 H15 1.090535
C6 H16 1.086513
C7 H17 1.090526
C7 H18 1.086433
C9 C11 1.395629
C9 C10 1.395094
C10 C12 1.383819
C11 C13 1.384227
C12 C14 1.384812
C12 H21 1.080720
C13 C14 1.384896
C13 H22 1.080739
C14 H23 1.081697

Total SCF energy

Value Units
Total Energy -1433.49905626 Eh
Nuclear Repulsion 1112.78143442 Eh
Electronic Energy -2546.28049069 Eh
One Electron Energy -4159.62082692 Eh
Two Electron Energy 1613.34033624 Eh
Potential Energy -2863.42411915 Eh
Kinetic Energy 1429.92506289 Eh
Virial Ratio 2.00249943
Dispersion correction -0.011026016 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -10.92700 8.78505 -2.14195
y 0.39400 -0.60125 -0.20725
z 5.65250 -5.42930 0.22320
μ [Debye] 5.49918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1433.49905626 Eh
Final Single Point Energy -1433.5101021
Nuclear Repulsion 1112.78143442 Eh
Zero point vibrational energy 0.18914679 Eh
Dispersion correction -0.011026016 Eh
Total enthalpy -1433.3072334 Eh
Final Gibbs free energy -1433.36006619 Eh

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