丙烷Hyperchem程序應(yīng)用

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1、Hyperchem程序應(yīng)用——丙烷畫分子圖模型加氫應(yīng)用半經(jīng)驗(yàn)方法CNDO方法進(jìn)行優(yōu)化選用從頭計(jì)算方法選用3-21G機(jī)組計(jì)算單點(diǎn)計(jì)算顯示C-H鍵長顯示原子電荷顯示鍵角分子性質(zhì)球棒模型丙烷分子三維靜電勢(shì)圖丙烷分子等值面圖丙烷分子總電荷密度圖（二維）丙烷分子總電荷密度圖（三維）分子軌道圖-最高占據(jù)軌道二維圖分子軌道圖-最高占據(jù)軌道三維圖分子軌道圖-最低空軌道二維圖分子軌道圖-最低空軌道三維圖計(jì)算輸出結(jié)果：HyperChemlogstart--FriDec1022:08:072010.Geometryoptimization,SemiEmpirical,molecule=(unt

2、itled).CNDOFletcherReevesoptimizerConvergencelimit=0.0001000Iterationlimit=50Accelerateconvergence=YESOptimizationalgorithm=Fletcher-ReevesCriterionofRMSgradient=0.1000kcal/(Amol)Maximumcycles=165RHFCalculation:SingletstatecalculationNumberofelectrons=20NumberofDoubleOccupiedLevels=10Char

3、geontheSystem=0TotalOrbitals=20StartingCNDOcalculationwith20orbitalsE=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=1Diff=6390.11437]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=2Diff=3.56562]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=3Diff=0.20884]E=0.0000Grad=0.000Conv=NO(0cycles0p

4、oints)[Iter=4Diff=0.01454]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=5Diff=0.00011]E=0.0000Grad=0.000Conv=NO(0cycles0points)[Iter=6Diff=0.00001]E=-2442.5051Grad=68.601Conv=NO(0cycles1points)[Iter=1Diff=39.62238]E=-2442.5051Grad=68.601Conv=NO(0cycles1points)[Iter=2Diff=3.05992]E=-2442.

5、5051Grad=68.601Conv=NO(0cycles1points)[Iter=3Diff=0.26156]E=-2442.5051Grad=68.601Conv=NO(0cycles1points)[Iter=4Diff=0.02816]E=-2442.5051Grad=68.601Conv=NO(0cycles1points)[Iter=5Diff=0.00035]E=-2442.5051Grad=68.601Conv=NO(0cycles1points)[Iter=6Diff=0.00001]E=-2417.0471Grad=118.207Conv=NO(0

6、cycles2points)[Iter=1Diff=15.43150]E=-2417.0471Grad=118.207Conv=NO(0cycles2points)[Iter=2Diff=1.15472]E=-2417.0471Grad=118.207Conv=NO(0cycles2points)[Iter=3Diff=0.09506]E=-2417.0471Grad=118.207Conv=NO(0cycles2points)[Iter=4Diff=0.00984]E=-2417.0471Grad=118.207Conv=NO(0cycles2points)[Iter=

7、5Diff=0.00013]E=-2417.0471Grad=118.207Conv=NO(0cycles2points)[Iter=6Diff=0.00000]E=-2460.3787Grad=5.568Conv=NO(1cycles3points)[Iter=1Diff=0.02313]E=-2460.3787Grad=5.568Conv=NO(1cycles3points)[Iter=2Diff=0.00204]E=-2460.3787Grad=5.568Conv=NO(1cycles3points)[Iter=3Dif