Molecular Structure Laboratory/Idealized Geometry Database/8-hydroxyquinoline

8-hydroxyquinoline



Symmetry: Cs
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: August 30, 2013
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented without H atoms

FRAG 17
C1 6 0.000075 0.000256 0.000050
C2 6 0.000001 -0.000754 1.417717
C3 6 1.204557 -0.000379 2.087889
C4 6 2.419660 0.000941 1.353904
C5 6 3.713528 0.001459 1.939405
C6 6 4.829893 0.002651 1.126134
C7 6 4.723100 0.003447 -0.285659
C8 6 3.476413 0.002931 -0.879936
C9 6 2.298604 0.001787 -0.068677
N10 7 1.104914 0.001477 -0.723275
O11 8 3.338595 0.003601 -2.227084
H12 1 -0.940809 -0.000158 -0.547511
H13 1 -0.943695 -0.001702 1.955482
H14 1 1.237464 -0.001055 3.175312
H15 1 3.811581 0.000846 3.021934
H16 1 5.820781 0.002898 1.572908
H17 1 5.610949 0.004387 -0.910556
H18 1 2.373704 0.002876 -2.402520
FEND

FRAG 17
C1 6 0.000075 0.000256 0.000050
C2 6 0.000001 -0.000754 1.417717
C3 6 1.204557 -0.000379 2.087889
C4 6 2.419660 0.000941 1.353904
C5 6 3.713528 0.001459 1.939405
C6 6 4.829893 0.002651 1.126134
C7 6 4.723100 0.003447 -0.285659
C8 6 3.476413 0.002931 -0.879936
C9 6 2.298604 0.001787 -0.068677
N10 7 1.104914 0.001477 -0.723275
O11 8 3.338595 0.003601 -2.227084
FEND

 

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 176
C1 1 0.00007 0.00026 0.00005 11.00000 0.05
C2 1 0.00000 -0.00075 1.41772 11.00000 0.05
C3 1 1.20456 -0.00038 2.08789 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
C6 1 0.00000 0.00000 0.00000 11.00000 0.05
C7 1 0.00000 0.00000 0.00000 11.00000 0.05
C8 1 0.00000 0.00000 0.00000 11.00000 0.05
C9 1 0.00000 0.00000 0.00000 11.00000 0.05
N10 3 0.00000 0.00000 0.00000 11.00000 0.05
O11 4 0.00000 0.00000 0.00000 11.00000 0.05
H12 2 0.00000 0.00000 0.00000 11.00000 -1.50
H13 2 0.00000 0.00000 0.00000 11.00000 -1.50
H14 2 0.00000 0.00000 0.00000 11.00000 -1.50
H15 2 0.00000 0.00000 0.00000 11.00000 -1.50
H16 2 0.00000 0.00000 0.00000 11.00000 -1.50
H17 2 0.00000 0.00000 0.00000 11.00000 -1.50
H18 2 0.00000 0.00000 0.00000 11.00000 -1.50
AFIX 0

AFIX 176
C1 1 0.00007 0.00026 0.00005 11.00000 0.05
C2 1 0.00000 -0.00075 1.41772 11.00000 0.05
C3 1 1.20456 -0.00038 2.08789 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
C6 1 0.00000 0.00000 0.00000 11.00000 0.05
C7 1 0.00000 0.00000 0.00000 11.00000 0.05
C8 1 0.00000 0.00000 0.00000 11.00000 0.05
C9 1 0.00000 0.00000 0.00000 11.00000 0.05
N10 3 0.00000 0.00000 0.00000 11.00000 0.05
O11 4 0.00000 0.00000 0.00000 11.00000 0.05
AFIX 0

 

Alternative representation of the geometry with restraints

Optimized distances shorter than 3 Angstroms
C1 C2 1.4177
C1 C3 2.4104
C1 C4 2.7726
C1 C9 2.2996
C1 N10 1.3206
C1 H12 1.0886
C1 H13 2.1713
C2 C3 1.3784
C2 C4 2.4205
C2 C9 2.7373
C2 N10 2.4093
C2 H12 2.1788
C2 H13 1.0862
C2 H14 2.1495
C3 C4 1.4196
C3 C5 2.5134
C3 C9 2.4182
C3 N10 2.8129
C3 H13 2.1523
C3 H14 1.0879
C3 H15 2.7693
C4 C5 1.4202
C4 C6 2.4210
C4 C7 2.8274
C4 C8 2.4712
C4 C9 1.4277
C4 N10 2.4583
C4 H14 2.1714
C4 H15 2.1725
C5 C6 1.3812
C5 C7 2.4434
C5 C8 2.8293
C5 C9 2.4565
C5 H14 2.7674
C5 H15 1.0870
C5 H16 2.1389
C6 C7 1.4158
C6 C8 2.4200
C6 C9 2.7991
C6 H15 2.1520
C6 H16 1.0870
C6 H17 2.1813
C7 C8 1.3811
C7 C9 2.4342
C7 O11 2.3845
C7 H16 2.1585
C7 H17 1.0857
C8 C9 1.4302
C8 N10 2.3767
C8 O11 1.3542
C8 H17 2.1348
C8 H18 1.8800
C9 N10 1.3614
C9 O11 2.3959
C9 H18 2.3351
N10 O11 2.6927
N10 H12 2.0533
N10 H18 2.1047
O11 H17 2.6262
O11 H18 0.9807
H12 H13 2.5030
H13 H14 2.4991
H14 H15 2.5787
H15 H16 2.4772
H16 H17 2.4923

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