2-Hydroxypyridone B3P86/6-31G(d,p) opt structure
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
N,5,B5,4,A4,3,D3,0
H,3,B6,2,A5,1,D4,0
H,1,B7,6,A6,5,D5,0
H,2,B8,1,A7,6,D6,0
H,4,B9,3,A8,2,D7,0
O,5,B10,4,A9,3,D8,0
H,11,B11,5,A10,4,D9,0
Variables:
B1=1.38726686
B2=1.39692164
B3=1.3841258
B4=1.39999234
B5=1.32715128
B6=1.08587575
B7=1.08784562
B8=1.0839259
B9=1.08343296
B10=1.34646015
B11=0.96906125
A1=117.86010124
A2=119.61740901
A3=117.34940348
A4=124.11294533
A5=120.47382918
A6=115.71988235
A7=120.62084094
A8=122.62562337
A9=118.74228325
A10=105.49334316
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
2-Hydroxypyridone B3P86/6-31G(3d,3p) opt structure
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
N,5,B5,4,A4,3,D3,0
H,3,B6,2,A5,1,D4,0
H,1,B7,6,A6,5,D5,0
H,2,B8,1,A7,6,D6,0
H,4,B9,3,A8,2,D7,0
O,5,B10,4,A9,3,D8,0
H,11,B11,5,A10,4,D9,0
Variables:
B1=1.38487705
B2=1.39402553
B3=1.38195263
B4=1.39683262
B5=1.32491249
B6=1.0850107
B7=1.08717249
B8=1.08315276
B9=1.08290066
B10=1.34641715
B11=0.96697539
A1=117.90696894
A2=119.56372036
A3=117.37673538
A4=124.15226346
A5=120.51576335
A6=115.70936926
A7=120.53039933
A8=122.56841572
A9=118.68111609
A10=105.79027348
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.