GENERAL INFO

Title: /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200825
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C10H11BrNO
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 1.868886
N2 C4 1.365046
N2 C11 1.319509
N2 H18 1.039231
C3 C5 1.415747
C3 C4 1.410483
C3 C6 1.407333
C4 C7 1.404864
C5 C8 1.362951
C5 H13 1.082207
C6 C10 1.373485
C6 H12 1.083220
C7 C9 1.365838
C7 H14 1.082327
C8 C9 1.412825
C8 H15 1.081483
C9 H16 1.081896
C10 C11 1.393741
C11 H17 1.081453
C19 O23 1.431825
C19 H22 1.089788
C19 H21 1.089689
C19 H20 1.087454
O23 H24 0.957152

Total SCF energy

Value Units
Total Energy -3091.69978363 Eh
Nuclear Repulsion 1009.64618948 Eh
Electronic Energy -4101.34597311 Eh
One Electron Energy -6271.68489154 Eh
Two Electron Energy 2170.33891842 Eh
Potential Energy -6177.51507018 Eh
Kinetic Energy 3085.81528655 Eh
Virial Ratio 2.00190695
Dispersion correction -0.008651054 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 50.56715 -47.80934 2.75782
y -1.69276 1.11406 -0.57869
z 0.66380 -0.87507 -0.21127
μ [Debye] 7.18258

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3091.69978363 Eh
Final Single Point Energy -3091.70921286
Nuclear Repulsion 1009.64618948 Eh
Zero point vibrational energy 0.19415701 Eh
Dispersion correction -0.008651054 Eh

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