GENERAL INFO

Title: /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200735
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C11H18Cl2N3O2
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 1.723322
Cl2 C11 1.726397
N3 C6 1.459980
N3 C8 1.329262
N3 H19 1.013465
N4 C9 1.415500
N4 C8 1.323448
N4 H20 1.022985
N5 C7 1.463879
N5 C8 1.333558
N5 H24 1.004580
C6 C7 1.537473
C6 H15 1.091344
C6 H16 1.086845
C7 H17 1.091111
C7 H18 1.086619
C9 C11 1.395696
C9 C10 1.395303
C10 C12 1.383768
C11 C13 1.384537
C12 C14 1.384566
C12 H21 1.080728
C13 C14 1.384333
C13 H22 1.080745
C14 H23 1.081650
C25 O29 1.425118
C25 H28 1.091289
C25 H27 1.090794
C25 H26 1.088644
O29 H30 0.976659
C31 O35 1.424991
C31 H34 1.090855
C31 H33 1.090845
C31 H32 1.087649
O35 H36 0.956087

Total SCF energy

Value Units
Total Energy -1665.02279368 Eh
Nuclear Repulsion 1635.70406744 Eh
Electronic Energy -3300.72686112 Eh
One Electron Energy -5516.48953991 Eh
Two Electron Energy 2215.76267879 Eh
Potential Energy -3325.60011577 Eh
Kinetic Energy 1660.57732208 Eh
Virial Ratio 2.00267706
Dispersion correction -0.016670223 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -28.14184 26.73514 -1.40670
y 4.38742 -3.42339 0.96403
z 2.62945 -2.86884 -0.23939
μ [Debye] 4.37711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1665.02279368 Eh
Nuclear Repulsion 1635.70406744 Eh
Zero point vibrational energy 0.29684154 Eh
Dispersion correction -0.016670223 Eh

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