GENERAL INFO

Title: /Clonidine_Clusters/H2O_Clusters Clonidine_H2O_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200742
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H12Cl2N3O
Calculation type: Geometry optimization Minimum
Method: ( 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 1.726767
Cl2 C11 1.725638
N3 C6 1.462620
N3 C8 1.331157
N3 H19 1.009677
N4 C9 1.417533
N4 C8 1.326177
N4 H20 1.016159
N5 C7 1.464771
N5 C8 1.330830
N5 H24 1.004837
C6 C7 1.535794
C6 H16 1.091099
C6 H15 1.086560
C7 H18 1.090816
C7 H17 1.086422
C9 C11 1.395356
C9 C10 1.394699
C10 C12 1.384737
C11 C13 1.382707
C12 C14 1.383935
C12 H21 1.080748
C13 C14 1.384617
C13 H22 1.080706
C14 H23 1.081512
O25 H26 0.959142
O25 H27 0.959098

Total SCF energy

Value Units
Total Energy -1509.96529009 Eh
Nuclear Repulsion 1265.04280641 Eh
Electronic Energy -2775.00809650 Eh
One Electron Energy -4568.58302072 Eh
Two Electron Energy 1793.57492422 Eh
Potential Energy -3016.07047982 Eh
Kinetic Energy 1506.10518974 Eh
Virial Ratio 2.00256297
Dispersion correction -0.012910586 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 13.00335 -10.94843 2.05492
y 1.53758 -1.44220 0.09538
z -1.48516 1.86718 0.38202
μ [Debye] 5.31822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1509.96529009 Eh
Nuclear Repulsion 1265.04280641 Eh
Zero point vibrational energy 0.21412617 Eh
Dispersion correction -0.012910586 Eh

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