乙烷Hyperchem程序应用.docx

资源描述

乙烷Hyperchem程序应用.docx

《乙烷Hyperchem程序应用.docx》由会员分享，可在线阅读，更多相关《乙烷Hyperchem程序应用.docx（30页珍藏版）》请在冰豆网上搜索。

乙烷Hyperchem程序应用.docx

乙烷Hyperchem程序应用

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.

Geometryoptimization,SemiEmpirical,molecule=（untitled）.

CNDO

FletcherReevesoptimizer

Convergencelimit=0.0001000Iterationlimit=50

Accelerateconvergence=YES

Optimizationalgorithm=Fletcher-Reeves

CriterionofRMSgradient=0.1000kcal/（Amol）Maximumcycles=120

RHFCalculation:

Singletstatecalculation

Numberofelectrons=14

NumberofDoubleOccupiedLevels=7

ChargeontheSystem=0

TotalOrbitals=14

StartingCNDOcalculationwith14orbitals

E=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=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）[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=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=0.00631]

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=-1671.1287Grad=2.282Conv=NO（1cycles4points）[Iter=1Diff=0.00235]

E=-1671.1287Grad=2.282Conv=NO（1cycles4points）[Iter=2Diff=0.00018]

E=-1671.1287Grad=2.282Conv=NO（1cycles4points）[Iter=3Diff=0.00001]

E=-1671.1643Grad=1.471Conv=NO（1cycles5points）[Iter=1Diff=0.00931]

E=-1671.1643Grad=1.471Conv=NO（1cycles5points）[Iter=2Diff=0.00070]

E=-1671.1643Grad=1.471Conv=NO（1cycles5points）[Iter=3Diff=0.00006]

E=-1671.1063Grad=3.987Conv=NO（1cycles6points）[Iter=1Diff=0.00655]

E=-1671.1063Grad=3.987Conv=NO（1cycles6points）[Iter=2Diff=0.00049]

E=-1671.1063Grad=3.987Conv=NO（1cycles6points）[Iter=3Diff=0.00004]

E=-1671.1665Grad=1.618Conv=NO（2cycles7points）[Iter=1Diff=0.03525]

E=-1671.1665Grad=1.618Conv=NO（2cycles7points）[Iter=2Diff=0.00283]

E=-1671.1665Grad=1.618Conv=NO（2cycles7points）[Iter=3Diff=0.00025]

E=-1671.1665Grad=1.618Conv=NO（2cycles7points）[Iter=4Diff=0.00003]

E=-1671.1250Grad=5.375Conv=NO（2cycles8points）[Iter=1Diff=0.01699]

E=-1671.1250Grad=5.375Conv=NO（2cycles8points）[Iter=2Diff=0.00136]

E=-1671.1250Grad=5.375Conv=NO（2cycles8points）[Iter=3Diff=0.00012]

E=-1671.1250Grad=5.375Conv=NO（2cycles8points）[Iter=4Diff=0.00001]

E=-1671.1765Grad=1.170Conv=NO（3cycles9points）[Iter=1Diff=0.00024]

E=-1671.1765Grad=1.170Conv=NO（3cycles9points）[Iter=2Diff=0.00003]

E=-1671.1899Grad=0.985Conv=NO（3cycles10points）[Iter=1Diff=0.00024]

E=-1671.1899Grad=0.985Conv=NO（3cycles10points）[Iter=2Diff=0.00003]

E=-1671.2013Grad=0.804Conv=NO（3cycles11points）[Iter=1Diff=0.00096]

E=-1671.2013Grad=0.804Conv=NO（3cycles11points）[Iter=2Diff=0.00013]

E=-1671.2013Grad=0.804Conv=NO（3cycles11points）[Iter=3Diff=0.00002]

E=-1671.2177Grad=0.462Conv=NO（3cycles12points）[Iter=1Diff=0.00381]

E=-1671.2177Grad=0.462Conv=NO（3cycles12points）[Iter=2Diff=0.00053]

E=-1671.2177Grad=0.462Conv=NO（3cycles12points）[Iter=3Diff=0.00008]

E=-1671.2252Grad=0.440Conv=NO（3cycles13points）[Iter=1Diff=0.00028]

E=-1671.2252Grad=0.440Conv=NO（3cycles13points）[Iter=2Diff=0.00004]

E=-1671.2266Grad=0.298Conv=NO（4cycles14points）[Iter=1Diff=0.03095]

E=-1671.2266Grad=0.298Conv=NO（4cycles14points）[Iter=2Diff=0.00240]

E=-1671.2266Grad=0.298Conv=NO（4cycles14points）[Iter=3Diff=0.00020]

E=-1671.2266Grad=0.298Conv=NO（4cycles14points）[Iter=4Diff=0.00002]

E=-1671.1543Grad=5.510Conv=NO（4cycles15points）[Iter=1Diff=0.02754]

E=-1671.1543Grad=5.510Conv=NO（4cycles15points）[Iter=2Diff=0.00214]

E=-1671.1543Grad=5.510Conv=NO（4cycles15points）[Iter=3Diff=0.00018]

E=-1671.1543Grad=5.510Conv=NO（4cycles15points）[Iter=4Diff=0.00002]

E=-1671.2268Grad=0.117Conv=NO（5cycles16points）[Iter=1Diff=0.00000]

E=-1671.2268Grad=0.058Conv=NO（5cycles17points）[Iter=1Diff=0.00000]

E=-1671.2268Grad=0.005Conv=NO（5cycles18points）[Iter=1Diff=0.00000]

E=-1671.2268Grad=0.120Conv=NO（5cycles19points）[Iter=1Diff=0.00000]

E=-1671.2268Grad=0.005Conv=YES（6cycles20points）[Iter=1Diff=0.00000]

ENERGIESANDGRADIENT

TotalEnergy=-11813.3264338（kcal/mol）

TotalEnergy=-18.825358113（a.u.）

BindingEnergy=-1671.2268529（kcal/mol）

IsolatedAtomicEnergy=-10142.0995808（kcal/mol）

ElectronicEnergy=-28506.1734829（kcal/mol）

Core-CoreInteraction=16692.8470491（kcal/mol）

HeatofFormation=-1016.8348529（kcal/mol）

Gradient=0.0047345（kcal/mol/Ang）

MOLECULARPOINTGROUP

D3D

EIGENVALUES（eV）

Symmetry:

1A1G1A2U1EU1EU2A1G

Eigenvalue:

-40.735771-29.080317-23.689325-23.689322-18.800663

Symmetry:

1EG1EG2EU2EU2A2U

Eigenvalue:

-15.713766-15.7137587.1246637.1246657.752848

Symmetry:

3A1G2EG2EG3A2U

Eigenvalue:

8.38206710.03791810.03792311.649675

ATOMICORBITALELECTRONPOPULATIONS

AO:

1SC1PxC1PyC1PzC2SC

1.0106320.9714301.0357160.9714301.010632

AO:

2PxC2PyC2PzC3SH4SH

0.9714301.0357160.9714301.0035971.003597

AO:

5SH6SH7SH8SH

1.0035971.0035971.0035971.003597

NETCHARGESANDCOORDINATES

AtomZChargeCoordinates（Angstrom）Mass

xyz

160.010792-0.01428-0.643010.0000012.01100

260.010792-0.014290.814440.0000012.01100

31-0.0035971.02363-1.06429-0.000001.00800

41-0.003597-0.53324-1.064290.898861.00800

51-0.003597-0.53324-1.06430-0.898851.00800

61-0.003597-1.052201.23572-0.000001.00800

71-0.0035970.504671.235720.898861.00800

81-0.0035970.504671.23572-0.898851.00800

ATOMICGRADIENTS

AtomZGradients（kcal/mol/Angstrom）

xyz

160.00014-0.01636-0.00065

26-0.000190.01630-0.00047

31-0.00006-0.00074-0.00021

41-0.00017-0.00037-0.00014

510.00046-0.000430.00099

610.000050.00076-0.00022

710.000160.00036-0.00017

81-0.000390.000480.00086

Dipole（Debyes）xyzTotal

Point-Chg.-0.0000.000-0.0000.000

spHybrid0.0000.0000.0000.000

pdHybrid0.0000.0000.0000.000

Sum0.0000.0000.0000.000

SinglePoint,AbInitio,molecule=（untitled）.

Convergencelimit=0.0001000Iterationlimit=50

Accelerateconvergence=YES

FullMP2correlationenergyisrequested.

TheinitialguessoftheMOcoefficientsisfromeigenvectorsofthecoreHamiltonian.

ShellTypes:

S,S=P.

RHFCalculation:

Singletstatecalculation

Numberofelectrons=18

NumberofDoubly-OccupiedLevels=9

ChargeontheSystem=0

TotalOrbitals（BasisFunctions）=30

PrimitiveGaussians=48

StartingHyperGausscalculationwith30basisfunctionsand48primitiveGaussians.

2-electronIntegralbufferswillbe3200words（doubleprecision）long.

Twoelectronintegralswilluseacutoffof1.00000e-010

Regularintegralformatisused.

Computingtheone-electronintegrals...