GENERAL INFO

Title: /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200737
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C10H14Cl2N3O
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 1.723926
Cl2 C11 1.726153
N3 C6 1.461887
N3 C8 1.330780
N3 H19 1.010124
N4 C9 1.417032
N4 C8 1.324047
N4 H20 1.018586
N5 C7 1.464304
N5 C8 1.332124
N5 H24 1.004840
C6 C7 1.536522
C6 H15 1.091157
C6 H16 1.086685
C7 H17 1.091039
C7 H18 1.086485
C9 C11 1.395708
C9 C10 1.395162
C10 C12 1.383567
C11 C13 1.384539
C12 C14 1.384679
C12 H21 1.080727
C13 C14 1.384333
C13 H22 1.080763
C14 H23 1.081635
C25 O29 1.433126
C25 H28 1.090023
C25 H27 1.089827
C25 H26 1.087437
O29 H30 0.957960

Total SCF energy

Value Units
Total Energy -1549.26383675 Eh
Nuclear Repulsion 1381.74119240 Eh
Electronic Energy -2931.00502915 Eh
One Electron Energy -4852.97733648 Eh
Two Electron Energy 1921.97230734 Eh
Potential Energy -3094.53416853 Eh
Kinetic Energy 1545.27033178 Eh
Virial Ratio 2.00258434
Dispersion correction -0.014503119 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 16.29738 -14.41706 1.88032
y 1.30118 -1.65746 -0.35628
z 1.00663 -0.89812 0.10851
μ [Debye] 4.87224

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1549.26383675 Eh
Final Single Point Energy -1549.27951037
Nuclear Repulsion 1381.7411924 Eh
Zero point vibrational energy 0.2433543 Eh
Dispersion correction -0.014503119 Eh

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