GENERAL INFO

Title: /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_3b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200827
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H13BrNO3
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
Br1 C10 1.872685
N2 C4 1.364086
N2 C11 1.319564
N2 H18 1.037707
C3 C5 1.416308
C3 C4 1.409877
C3 C6 1.408780
C4 C7 1.404520
C5 C8 1.363602
C5 H13 1.082883
C6 C10 1.373061
C6 H12 1.085857
C7 C9 1.366014
C7 H14 1.082141
C8 C9 1.412447
C8 H15 1.081566
C9 H16 1.081991
C10 C11 1.393190
C11 H17 1.083398
O19 H21 0.969930
O19 H20 0.955438
O22 H24 0.957683
O22 H23 0.957662
O25 H26 0.958537
O25 H27 0.958537

Total SCF energy

Value Units
Total Energy -3205.31703665 Eh
Nuclear Repulsion 1176.06023548 Eh
Electronic Energy -4381.37727212 Eh
One Electron Energy -6762.86209556 Eh
Two Electron Energy 2381.48482344 Eh
Potential Energy -6404.40122709 Eh
Kinetic Energy 3199.08419044 Eh
Virial Ratio 2.00194832
Dispersion correction -0.010587850 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 16.25376 -16.73474 -0.48098
y 35.54308 -33.70317 1.83991
z -0.01509 0.01437 -0.00072
μ [Debye] 4.83384

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3205.31703665 Eh
Nuclear Repulsion 1176.06023548 Eh
Zero point vibrational energy 0.21353144 Eh
Dispersion correction -0.010587850 Eh

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