GENERAL INFO

Title: 3-Bromoquinoline_ACN_1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216817
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C11H10BrN2
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 1.868615
N2 C4 1.366946
N2 C11 1.326151
N2 H18 1.011049
C3 C5 1.416727
C3 C4 1.412886
C3 C6 1.403770
C4 C7 1.402098
C5 C8 1.362263
C5 H13 1.082261
C6 C10 1.377712
C6 H12 1.083334
C7 C9 1.366682
C7 H14 1.083037
C8 C9 1.413162
C8 H15 1.081277
C9 H16 1.081911
C10 C11 1.388208
C11 H17 1.080965
C19 C21 1.454451
C19 N20 1.146357
C21 H22 1.088514
C21 H23 1.088507
C21 H24 1.088502

Total SCF energy

Value Units
Total Energy -3108.71163857 Eh
Nuclear Repulsion 1005.58268673 Eh
Electronic Energy -4114.29432530 Eh
One Electron Energy -6284.43909862 Eh
Two Electron Energy 2170.14477332 Eh
Potential Energy -6211.42950216 Eh
Kinetic Energy 3102.71786359 Eh
Virial Ratio 2.00193178
Dispersion correction -0.007611190 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 66.80085 -64.78097 2.01988
y 6.89433 -5.54117 1.35316
z 0.08369 -0.08013 0.00356
μ [Debye] 6.17974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3108.71163857 Eh
Nuclear Repulsion 1005.58268673 Eh
Zero point vibrational energy 0.18717782 Eh
Dispersion correction -0.007611190 Eh

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