Molecular Structure Laboratory/Idealized Geometry Database/2-Methyl-8-quinolinol

2-Methyl-8-quinolinol, C10H9NO



Symmetry: Cs
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: July 12, 2012
Contributor: Ilia A. Guzei

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

FRAG 17
C1  6  0.010009  0.000000 -0.005503
C2  6  0.006818  0.000000  1.503664
C3  6  1.223257  0.000000  2.243706
C4  6  1.191063  0.000000  3.621012
C5  6 -0.054259  0.000000  4.299821
C6  6 -0.207447  0.000000  5.712127
C7  6 -1.475275  0.000000  6.259249
C8  6 -2.635607  0.000000  5.446877
C9  6 -2.511944  0.000000  4.071607
C10 6 -1.213970  0.000000  3.470544
N11 7 -1.170419  0.000000  2.111123
O12 8 -3.600290  0.000000  3.264511
H13 1  1.027731  0.000000 -0.407720
H14 1 -0.514813 -0.882382 -0.390094
H15 1 -0.514813  0.882382 -0.390094
H16 1  2.170941  0.000000  1.712528
H17 1  2.114433  0.000000  4.196515
H18 1  0.674985  0.000000  6.346944
H19 1 -1.595909  0.000000  7.339516
H20 1 -3.625663  0.000000  5.892655
H21 1 -3.254305  0.000000  2.346581
FEND

FRAG 17
C1  6  0.010009 0.000000 -0.005503
C2  6  0.006818 0.000000  1.503664
C3  6  1.223257 0.000000  2.243706
C4  6  1.191063 0.000000  3.621012
C5  6 -0.054259 0.000000  4.299821
C6  6 -0.207447 0.000000  5.712127
C7  6 -1.475275 0.000000  6.259249
C8  6 -2.635607 0.000000  5.446877
C9  6 -2.511944 0.000000  4.071607
C10 6 -1.213970 0.000000  3.470544
N11 7 -1.170419 0.000000  2.111123
O12 8 -3.600290 0.000000  3.264511
FEND

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

AFIX 176
C1  1 0.01001 0.00000 -0.00550 11.00000 0.05
C2  1 0.00682 0.00000  1.50366 11.00000 0.05
C3  1 1.22326 0.00000  2.24371 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
C10 1 0.00000 0.00000  0.00000 11.00000 0.05
N11 3 0.00000 0.00000  0.00000 11.00000 0.05
O12 4 0.00000 0.00000  0.00000 11.00000 0.05
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
H19 2 0.00000 0.00000  0.00000 11.00000 -1.50
H20 2 0.00000 0.00000  0.00000 11.00000 -1.50
H21 2 0.00000 0.00000  0.00000 11.00000 -1.50
AFIX 0

AFIX 176
C1  1 0.01001 0.00000 -0.00550 11.00000 0.05
C2  1 0.00682 0.00000  1.50366 11.00000 0.05
C3  1 1.22326 0.00000  2.24371 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
C10 1 0.00000 0.00000  0.00000 11.00000 0.05
N11 3 0.00000 0.00000  0.00000 11.00000 0.05
O12 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 1.5092
C1 C3 2.5556
C1 N11 2.4235
C1 H13 1.0943
C1 H14 1.0963
C1 H15 1.0963
C1 H16 2.7607
C2 C3 1.4239
C2 C4 2.4260
C2 C5 2.7968
C2 C10 2.3149
C2 N11 1.3247
C2 H13 2.1669
C2 H14 2.1534
C2 H15 2.1534
C2 H16 2.1742
C3 C4 1.3777
C3 C5 2.4207
C3 C10 2.7286
C3 N11 2.3973
C3 H13 2.6586
C3 H16 1.0864
C3 H17 2.1465
C4 C5 1.4183
C4 C6 2.5157
C4 C10 2.4097
C4 N11 2.8029
C4 H16 2.1453
C4 H17 1.0880
C4 H18 2.7744
C5 C6 1.4206
C5 C7 2.4205
C5 C8 2.8247
C5 C9 2.4683
C5 C10 1.4257
C5 N11 2.4569
C5 H17 2.1712
C5 H18 2.1731
C6 C7 1.3808
C6 C8 2.4426
C6 C9 2.8288
C6 C10 2.4572
C6 H17 2.7728
C6 H18 1.0871
C6 H19 2.1392
C7 C8 1.4164
C7 C9 2.4208
C7 C10 2.8009
C7 H18 2.1520
C7 H19 1.0870
C7 H20 2.1814
C8 C9 1.3808
C8 C10 2.4345
C8 O12 2.3861
C8 H19 2.1594
C8 H20 1.0858
C9 C10 1.4304
C9 N11 2.3755
C9 O12 1.3550
C9 H20 2.1346
C9 H21 1.8780
C10 N11 1.3601
C10 O12 2.3952
C10 H21 2.3294
N11 O12 2.6897
N11 H14 2.7321
N11 H15 2.7321
N11 H21 2.0971
O12 H20 2.6283
O12 H21 0.9810
H13 H14 1.7772
H13 H15 1.7772
H13 H16 2.4088
H14 H15 1.7648
H16 H17 2.4846
H17 H18 2.5877
H18 H19 2.4783
H19 H20 2.4927

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Created with program DFTtoWeb. Copyright (c) Ilia Guzei 2010.
Fri Jul 06 11:45:15 2012


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