GENERAL INFO

Title: /Clonidine_Clusters/ACN_Clusters Clonidine_ACN_1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200701
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C11H13Cl2N4
Calculation type: Geometry optimization
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 1.721587
Cl2 C11 1.721695
N3 C6 1.465418
N3 C8 1.339084
N3 H19 1.004114
N4 C9 1.420876
N4 C8 1.330420
N4 H20 1.006087
N5 C7 1.461402
N5 C8 1.316665
N5 H24 1.023262
C6 C7 1.537603
C6 H15 1.090784
C6 H16 1.086706
C7 H17 1.090463
C7 H18 1.086868
C9 C10 1.394234
C9 C11 1.394026
C10 C12 1.383966
C11 C13 1.383707
C12 C14 1.384546
C12 H21 1.080694
C13 C14 1.384560
C13 H22 1.080739
C14 H23 1.082069
C25 C27 1.452538
C25 N26 1.144808
C27 H28 1.088595
C27 H30 1.088585
C27 H29 1.088582

Total SCF energy

Value Units
Total Energy -1566.28604550 Eh
Nuclear Repulsion 1453.52619361 Eh
Electronic Energy -3019.81223911 Eh
One Electron Energy -5017.34201423 Eh
Two Electron Energy 1997.52977512 Eh
Potential Energy -3128.41819401 Eh
Kinetic Energy 1562.13214850 Eh
Virial Ratio 2.00265912
Dispersion correction -0.015560354 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.49865 1.08844 0.58979
y 12.77066 -11.55358 1.21707
z -9.34051 8.70441 -0.63609
μ [Debye] 3.79889

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1566.2860455 Eh
Final Single Point Energy -1566.30152971
Nuclear Repulsion 1453.52619361 Eh
Zero point vibrational energy 0.23584878 Eh
Dispersion correction -0.015560354 Eh

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