GENERAL INFO

Title: /Clonidine_Clusters/ACN_Clusters Clonidine_ACN_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200702
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C11H13Cl2N4
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 1.722940
Cl2 C11 1.726152
N3 C6 1.460968
N3 C8 1.329403
N3 H19 1.008796
N4 C9 1.416593
N4 C8 1.324458
N4 H20 1.015374
N5 C7 1.463885
N5 C8 1.332382
N5 H24 1.004645
C6 C7 1.536767
C6 H15 1.091186
C6 H16 1.086756
C7 H17 1.091047
C7 H18 1.086530
C9 C11 1.395455
C9 C10 1.395366
C10 C12 1.383545
C11 C13 1.384671
C12 C14 1.384661
C12 H21 1.080719
C13 C14 1.384174
C13 H22 1.080761
C14 H23 1.081632
C25 C27 1.451966
C25 N26 1.146062
C27 H30 1.088703
C27 H29 1.088686
C27 H28 1.088587

Total SCF energy

Value Units
Total Energy -1566.29157928 Eh
Nuclear Repulsion 1420.42993567 Eh
Electronic Energy -2986.72151495 Eh
One Electron Energy -4951.08663656 Eh
Two Electron Energy 1964.36512161 Eh
Potential Energy -3128.42451816 Eh
Kinetic Energy 1562.13293888 Eh
Virial Ratio 2.00266216
Dispersion correction -0.013507971 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -14.03702 11.95738 -2.07963
y -3.86315 3.49792 -0.36523
z 1.66176 -1.35654 0.30523
μ [Debye] 5.42269

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1566.29157928 Eh
Final Single Point Energy -1566.30514496
Nuclear Repulsion 1420.42993567 Eh
Zero point vibrational energy 0.2362191 Eh
Dispersion correction -0.013507971 Eh

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