GENERAL INFO

Title: /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200828
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H13BrNO3
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
Br1 C10 1.872056
N2 C4 1.364760
N2 C11 1.319092
N2 H18 1.042417
C3 C5 1.416338
C3 C4 1.409925
C3 C6 1.408420
C4 C7 1.405055
C5 C8 1.363517
C5 H13 1.082862
C6 C10 1.373352
C6 H12 1.085902
C7 C9 1.366037
C7 H14 1.082270
C8 C9 1.412770
C8 H15 1.081599
C9 H16 1.082028
C10 C11 1.393105
C11 H17 1.081358
O19 H21 0.976014
O19 H20 0.956269
O22 H24 0.957675
O22 H23 0.957666
O25 H26 0.957243
O25 H27 0.957227

Total SCF energy

Value Units
Total Energy -3205.31844334 Eh
Nuclear Repulsion 1153.19859693 Eh
Electronic Energy -4358.51704027 Eh
One Electron Energy -6717.38240924 Eh
Two Electron Energy 2358.86536897 Eh
Potential Energy -6404.40313542 Eh
Kinetic Energy 3199.08469208 Eh
Virial Ratio 2.00194860
Dispersion correction -0.009928178 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 35.16456 -32.54126 2.62330
y 31.71007 -30.90321 0.80687
z -1.23002 1.03060 -0.19942
μ [Debye] 6.99457

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3205.31844334 Eh
Final Single Point Energy -3205.32850114
Nuclear Repulsion 1153.19859693 Eh
Zero point vibrational energy 0.21359324 Eh
Dispersion correction -0.009928178 Eh

Report data Creative Commons License
This HTML file Creative Commons License