GENERAL INFO

Title: /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_3c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200826
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H13BrNO3
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
Br1 C10 1.871219
N2 C4 1.362974
N2 C11 1.316351
N2 H18 1.058187
C3 C5 1.415385
C3 C4 1.409904
C3 C6 1.408707
C4 C7 1.405942
C5 C8 1.363113
C5 H13 1.082274
C6 C10 1.371171
C6 H12 1.083114
C7 C9 1.365423
C7 H14 1.082404
C8 C9 1.412776
C8 H15 1.081546
C9 H16 1.081883
C10 C11 1.396336
C11 H17 1.083709
O19 H20 0.971656
O19 H21 0.965410
O22 H23 0.957660
O22 H24 0.957366
O25 H27 0.958583
O25 H26 0.958324

Total SCF energy

Value Units
Total Energy -3205.32179477 Eh
Nuclear Repulsion 1161.55811811 Eh
Electronic Energy -4366.87991288 Eh
One Electron Energy -6733.64898807 Eh
Two Electron Energy 2366.76907518 Eh
Potential Energy -6404.40678980 Eh
Kinetic Energy 3199.08499503 Eh
Virial Ratio 2.00194956
Dispersion correction -0.010132691 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.30801 -8.05617 -0.74816
y 53.25784 -50.10731 3.15053
z -4.33483 4.47145 0.13662
μ [Debye] 8.23804

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3205.32179477 Eh
Nuclear Repulsion 1161.55811811 Eh
Zero point vibrational energy 0.2144197 Eh
Dispersion correction -0.010132691 Eh

Report data Creative Commons License
This HTML file Creative Commons License