GENERAL INFO

Title: /Clonidine_Clusters/H2O_Clusters Clonidine_H2O_1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200741
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H12Cl2N3O
Calculation type: Geometry optimization
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 1.722302
Cl2 C11 1.722326
N3 C6 1.465808
N3 C8 1.337637
N3 H19 1.004208
N4 C9 1.420851
N4 C8 1.330019
N4 H20 1.006219
N5 C7 1.462011
N5 C8 1.318113
N5 H24 1.020935
C6 C7 1.537916
C6 H15 1.090678
C6 H16 1.086618
C7 H17 1.090349
C7 H18 1.086695
C9 C10 1.394154
C9 C11 1.394088
C10 C12 1.384159
C11 C13 1.383954
C12 C14 1.384769
C12 H21 1.080851
C13 C14 1.384664
C13 H22 1.080808
C14 H23 1.081877
O25 H26 0.957308
O25 H27 0.957245

Total SCF energy

Value Units
Total Energy -1509.95811555 Eh
Nuclear Repulsion 1261.48364907 Eh
Electronic Energy -2771.44176462 Eh
One Electron Energy -4561.56374116 Eh
Two Electron Energy 1790.12197653 Eh
Potential Energy -3016.03126667 Eh
Kinetic Energy 1506.07315112 Eh
Virial Ratio 2.00257953
Dispersion correction -0.014232904 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.83139 -8.31880 1.51259
y -0.80837 0.77176 -0.03661
z 10.10412 -9.40446 0.69966
μ [Debye] 4.23711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1509.95811555 Eh
Nuclear Repulsion 1261.48364907 Eh
Zero point vibrational energy 0.21221027 Eh
Dispersion correction -0.014232904 Eh

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