乙烷-Hyperchem程序应用

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1、Hyperchem程序应用-乙烷1、画乙烷分子模型：build-defaultelement加氢：模型化：2、用半经验方法CNDO进行优化3、选用从头算计算方法进行单点计算：4、显示键长：5、显示原子电荷：6、显示键角、二面角：7、分子性质：8、乙烷分子2D、3D静电势图：9、等值面图：10、乙烷分子总电荷密度图（2D、3D）：11、分子轨道图-最高占据轨道2D、3D图：12、分子轨道图-最低空轨道2D、3D图：13、分子结构模型表示：14、计算输出结果：HyperChemlogstart--SunDec1213:20:412010.Geom

2、etryoptimization,SemiEmpirical,molecule=(untitled).CNDOFletcherReevesoptimizerConvergencelimit=0.0001000Iterationlimit=50Accelerateconvergence=YESOptimizationalgorithm=Fletcher-ReevesCriterionofRMSgradient=0.1000kcal/(Amol)Maximumcycles=120RHFCalculation:Singletstatecalcula

3、tionNumberofelectrons=14NumberofDoubleOccupiedLevels=7ChargeontheSystem=0TotalOrbitals=14StartingCNDOcalculationwith14orbitalsE=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=1Diff=4413.54714]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=2Diff=2.12522]E=0.0000Grad=0.000Conv=

4、NO(0cycles0points)[Iter=3Diff=0.13330]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=4Diff=0.00917]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=5Diff=0.00002]E=-1659.8192Grad=64.946Conv=NO(0cycles1points)[Iter=1Diff=27.89455]E=-1659.8192Grad=64.946Conv=NO(0cycles1points)[

5、Iter=2Diff=2.23060]E=-1659.8192Grad=64.946Conv=NO(0cycles1points)[Iter=3Diff=0.18582]E=-1659.8192Grad=64.946Conv=NO(0cycles1points)[Iter=4Diff=0.01805]E=-1659.8192Grad=64.946Conv=NO(0cycles1points)[Iter=5Diff=0.00010]E=-1659.8192Grad=64.946Conv=NO(0cycles1points)[Iter=6Diff

6、=0.00000]E=-1634.7422Grad=146.122Conv=NO(0cycles2points)[Iter=1Diff=11.78436]E=-1634.7422Grad=146.122Conv=NO(0cycles2points)[Iter=2Diff=0.88985]E=-1634.7422Grad=146.122Conv=NO(0cycles2points)[Iter=3Diff=0.06927]E=-1634.7422Grad=146.122Conv=NO(0cycles2points)[Iter=4Diff=0.00

7、631]E=-1634.7422Grad=146.122Conv=NO(0cycles2points)[Iter=5Diff=0.00005]E=-1671.0494Grad=3.886Conv=NO(1cycles3points)[Iter=1Diff=0.00236]E=-1671.0494Grad=3.886Conv=NO(1cycles3points)[Iter=2Diff=0.00018]E=-1671.0494Grad=3.886Conv=NO(1cycles3points)[Iter=3Diff=0.00001]E=-1671.

8、1287Grad=2.282Conv=NO(1cycles4points)[Iter=1Diff=0.00235]E=-1671.1287Grad=2.282Con