GENERAL INFO

Title: 3_BROMOQUINOLINE_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285502
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H7BrN
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 1.866876
N2 C4 1.367523
N2 C11 1.325111
N2 H18 1.011376
C3 C5 1.416014
C3 C4 1.411236
C3 C6 1.405750
C4 C7 1.402453
C5 C8 1.362821
C5 H13 1.082167
C6 C10 1.376566
C6 H12 1.083383
C7 C9 1.366631
C7 H14 1.082856
C8 C9 1.412496
C8 H15 1.081412
C9 H16 1.081908
C10 C11 1.390104
C11 H17 1.081217

Total SCF energy

Value Units
Total Energy -2975.93300069 Eh
Nuclear Repulsion 786.10539728 Eh
Electronic Energy -3762.03839797 Eh
One Electron Energy -5669.23830191 Eh
Two Electron Energy 1907.19990395 Eh
Potential Energy -5946.46273298 Eh
Kinetic Energy 2970.52973230 Eh
Virial Ratio 2.00181896
Dispersion correction -0.006002205 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 39.29724 -36.85312 2.44411
y 3.01922 -1.83377 1.18545
z 0.00044 -0.00041 0.00003
μ [Debye] 6.90461

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2975.93300069 Eh
Final Single Point Energy -2975.93901367
Nuclear Repulsion 786.10539728 Eh
Zero point vibrational energy 0.14087284 Eh
Dispersion correction -0.006002205 Eh
Total enthalpy -2975.78901563 Eh
Final Gibbs free energy -2975.8323661 Eh

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