乙炔Hyperchem程序应用-豆柴文库

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Hyperchem程序应用-乙炔
画分子骨架结构图：

加氢并模型化：

用半经验方法CNDO进行优化：




从头算计算方法进行单点计算：




测键长、键角、二面角：



显示原子电荷：

分子性质：



乙炔分子2D、3D静电势图：


乙烷分子总电荷密度图（2D、3D）：


等值面图：

分子轨道图-最低空轨道图（2D、3D）：


分子轨道图-最高占据道图（2D、3D）：


乙炔分子模型表示法：


输出结果：
HyperChemlogstart--SunDec1219:58:322010.
Geometryoptimization,SemiEmpirical,molecule=(untitled).
CNDO
FletcherReevesoptimizer
Convergencelimit=0.0001000Iterationlimit=50
Accelerateconvergence=YES
Optimizationalgorithm=Fletcher-Reeves
CriterionofRMSgradient=0.1000kcal/(Amol)Maximumcycles=60
RHFCalculation:

Singletstatecalculation
Numberofelectrons=10
NumberofDoubleOccupiedLevels=5
ChargeontheSystem=0
TotalOrbitals=10

StartingCNDOcalculationwith10orbitals

E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=1Diff=2670.92389]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=2Diff=0.81823]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=3Diff=0.01272]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=4Diff=0.00023]
E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=5Diff=0.00000]
E=-892.3323Grad=391.836Conv=NO(0cycles1points)[Iter=1Diff=601.07319]
E=-892.3323Grad=391.836Conv=NO(0cycles1points)[Iter=2Diff=73.19247]
E=-892.3323Grad=391.836Conv=NO(0cycles1points)[Iter=3Diff=8.92783]
E=-892.3323Grad=391.836Conv=NO(0cycles1points)[Iter=4Diff=1.20256]
E=-892.3323Grad=391.836Conv=NO(0cycles1points)[Iter=5Diff=0.00146]
E=-892.3323Grad=391.836Conv=NO(0cycles1points)[Iter=6Diff=0.00005]
E=3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=1Diff=461.54661]
E=3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=2Diff=37.37042]
E=3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=3Diff=3.12487]
E=3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=4Diff=0.28382]
E=3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=5Diff=0.00029]
E=3201.7451Grad=8423.449Conv=NO(0cycles2points)[Iter=6Diff=0.00000]
E=-953.0372Grad=521.419Conv=NO(0cycles3points)[Iter=1Diff=10.49498]
E=-953.0372Grad=521.419Conv=NO(0cycles3points)[Iter=2Diff=0.74483]
E=-953.0372Grad=521.419Conv=NO(0cycles3points)[Iter=3Dif