GENERAL INFO

Title: /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200802
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C13H13BrN3
Calculation type: Geometry optimization
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 1.869348
N2 C4 1.366409
N2 C11 1.314309
N2 H18 1.033841
C3 C5 1.414284
C3 C6 1.410769
C3 C4 1.407575
C4 C7 1.404128
C5 C8 1.364001
C5 H13 1.082307
C6 C10 1.368086
C6 H12 1.083041
C7 C9 1.366394
C7 H14 1.082064
C8 C9 1.411163
C8 H15 1.081519
C9 H16 1.081869
C10 C11 1.396818
C11 H17 1.079633
C19 C21 1.452042
C19 N20 1.144744
C21 H22 1.088642
C21 H24 1.088621
C21 H23 1.088579
C25 C27 1.454353
C25 N26 1.146450
C27 H28 1.088537
C27 H30 1.088491
C27 H29 1.088490

Total SCF energy

Value Units
Total Energy -3241.50761826 Eh
Nuclear Repulsion 1374.26373604 Eh
Electronic Energy -4615.77135431 Eh
One Electron Energy -7198.06340919 Eh
Two Electron Energy 2582.29205489 Eh
Potential Energy -6476.43727157 Eh
Kinetic Energy 3234.92965330 Eh
Virial Ratio 2.00203342
Dispersion correction -0.010993733 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 45.69025 -42.79249 2.89777
y 16.11179 -15.86527 0.24652
z -2.30432 1.81978 -0.48454
μ [Debye] 7.49404

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3241.50761826 Eh
Final Single Point Energy -3241.51864084
Nuclear Repulsion 1374.26373604 Eh
Zero point vibrational energy 0.23397731 Eh
Dispersion correction -0.010993733 Eh

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