Accuracy

isoleucine   1246 Isoleucine

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    #  Species Formula
  1236 N,N-Dimethylglycine methyl esterC5H11NO2
  1237 tert-Pentyl nitriteC5H11NO2
  1238 ValineC5H11NO2
  1239 1,1-Dimethoxy-trimethylamineC5H13NO2
  1240 NiacinC6H5NO2
  1241 NitrobenzeneC6H5NO2
  1242 ortho Nitroso-phenolC6H5NO2
  1243 Ethyl 2-cyanopropionateC6H9NO2
  1244 Ethyl N,N-dimethylglycinateC6H13NO2
  1245 Hexanoic acid, 6-amino-C6H13NO2
  1246 Isoleucine C6H13NO2
  1247 LeucineC6H13NO2
  1248 Methyl N,N-dimethylalaninateC6H13NO2
  1249 N,N-Dimethylacetamide dimethyl acetalC6H15NO2
  1250 m-Aminobenzoic acidC7H7NO2
  1251 o-Aminobenzoic acidC7H7NO2
  1252 p-Aminobenzoic acidC7H7NO2
  1253 p-NitrotolueneC7H7NO2
  1254 PhenylnitromethaneC7H7NO2
  1255 Salicylaldoxime (Geo)C7H7NO2
  1256 Methyl N,N-,a,a-tetramethylglycinateC7H15NO2


ΔHf: -110.0 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Isoleucine
 HR=PW91D H=-110.0
  H     0.01163033 +1   0.00086634 +1   0.12157994 +1
  N     0.94460350 +1   0.08206635 +1  -0.25163636 +1
  C     1.38886238 +1   1.48533752 +1  -0.30509959 +1
  C     2.87745687 +1   1.54193124 +1  -0.59088740 +1
  O     3.45159263 +1   2.32094447 +1  -1.30358026 +1
  C     1.06352248 +1   2.32479997 +1   0.96432725 +1
  C     1.51381554 +1   3.78156179 +1   0.75220615 +1
  C     0.77935475 +1   4.73792915 +1   1.69011835 +1
  C     1.69942537 +1   1.72294136 +1   2.21635889 +1
  H     1.57120395 +1  -0.49228601 +1   0.29497481 +1
  H    -0.04830972 +1   2.31443271 +1   1.08818735 +1
  H     1.33767310 +1   4.08670362 +1  -0.29922577 +1
  H     1.11088621 +1   5.77168685 +1   1.53650537 +1
  H    -0.30349988 +1   4.71497599 +1   1.52502328 +1
  H     0.95923611 +1   4.49136060 +1   2.74255874 +1
  H     2.60799759 +1   3.87106785 +1   0.89971201 +1
  H     1.54472524 +1   2.36932844 +1   3.08916337 +1
  H     1.27506759 +1   0.74344090 +1   2.45887756 +1
  H     2.78390687 +1   1.59042593 +1   2.10548257 +1
  H     0.86031308 +1   1.95148227 +1  -1.19001901 +1
  O     3.56799253 +1   0.59510239 +1   0.09658448 +1
  H     4.53459752 +1   0.58471141 +1  -0.11158921 +1