乙烷-Hyperchem程序应用.doc

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1、Hyperchem程序应用-乙烷1、 画乙烷分子模型：build-default element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：HyperChem log start - Sun Dec 12 13:20:41 2010.Geometry optimization

2、, SemiEmpirical, molecule = (untitled).CNDOFletcherReeves optimizerConvergence limit = 0.0001000 Iteration limit = 50Accelerate convergence = YESOptimization algorithm = Fletcher-ReevesCriterion of RMS gradient = 0.1000 kcal/(A mol) Maximum cycles = 120RHF Calculation:Singlet state calculationNumber

3、 of electrons = 14Number of Double Occupied Levels = 7Charge on the System = 0Total Orbitals = 14Starting CNDO calculation with 14 orbitalsE=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=1 Diff=4413.54714E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=2 Diff=2.12522E=0.0000 Grad=0.000 Conv=N

4、O(0 cycles 0 points) Iter=3 Diff=0.13330E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=4 Diff=0.00917E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=5 Diff=0.00002E=-1659.8192 Grad=64.946 Conv=NO(0 cycles 1 points) Iter=1 Diff=27.89455E=-1659.8192 Grad=64.946 Conv=NO(0 cycles 1 points) Iter

5、=2 Diff=2.23060E=-1659.8192 Grad=64.946 Conv=NO(0 cycles 1 points) Iter=3 Diff=0.18582E=-1659.8192 Grad=64.946 Conv=NO(0 cycles 1 points) Iter=4 Diff=0.01805E=-1659.8192 Grad=64.946 Conv=NO(0 cycles 1 points) Iter=5 Diff=0.00010E=-1659.8192 Grad=64.946 Conv=NO(0 cycles 1 points) Iter=6 Diff=0.00000E

6、=-1634.7422 Grad=146.122 Conv=NO(0 cycles 2 points) Iter=1 Diff=11.78436E=-1634.7422 Grad=146.122 Conv=NO(0 cycles 2 points) Iter=2 Diff=0.88985E=-1634.7422 Grad=146.122 Conv=NO(0 cycles 2 points) Iter=3 Diff=0.06927E=-1634.7422 Grad=146.122 Conv=NO(0 cycles 2 points) Iter=4 Diff=0.00631E=-1634.7422

7、 Grad=146.122 Conv=NO(0 cycles 2 points) Iter=5 Diff=0.00005E=-1671.0494 Grad=3.886 Conv=NO(1 cycles 3 points) Iter=1 Diff=0.00236E=-1671.0494 Grad=3.886 Conv=NO(1 cycles 3 points) Iter=2 Diff=0.00018E=-1671.0494 Grad=3.886 Conv=NO(1 cycles 3 points) Iter=3 Diff=0.00001E=-1671.1287 Grad=2.282 Conv=N

8、O(1 cycles 4 points) Iter=1 Diff=0.00235E=-1671.1287 Grad=2.282 Conv=NO(1 cycles 4 points) Iter=2 Diff=0.00018E=-1671.1287 Grad=2.282 Conv=NO(1 cycles 4 points) Iter=3 Diff=0.00001E=-1671.1643 Grad=1.471 Conv=NO(1 cycles 5 points) Iter=1 Diff=0.00931E=-1671.1643 Grad=1.471 Conv=NO(1 cycles 5 points)

9、 Iter=2 Diff=0.00070E=-1671.1643 Grad=1.471 Conv=NO(1 cycles 5 points) Iter=3 Diff=0.00006E=-1671.1063 Grad=3.987 Conv=NO(1 cycles 6 points) Iter=1 Diff=0.00655E=-1671.1063 Grad=3.987 Conv=NO(1 cycles 6 points) Iter=2 Diff=0.00049E=-1671.1063 Grad=3.987 Conv=NO(1 cycles 6 points) Iter=3 Diff=0.00004

10、E=-1671.1665 Grad=1.618 Conv=NO(2 cycles 7 points) Iter=1 Diff=0.03525E=-1671.1665 Grad=1.618 Conv=NO(2 cycles 7 points) Iter=2 Diff=0.00283E=-1671.1665 Grad=1.618 Conv=NO(2 cycles 7 points) Iter=3 Diff=0.00025E=-1671.1665 Grad=1.618 Conv=NO(2 cycles 7 points) Iter=4 Diff=0.00003E=-1671.1250 Grad=5.

11、375 Conv=NO(2 cycles 8 points) Iter=1 Diff=0.01699E=-1671.1250 Grad=5.375 Conv=NO(2 cycles 8 points) Iter=2 Diff=0.00136E=-1671.1250 Grad=5.375 Conv=NO(2 cycles 8 points) Iter=3 Diff=0.00012E=-1671.1250 Grad=5.375 Conv=NO(2 cycles 8 points) Iter=4 Diff=0.00001E=-1671.1765 Grad=1.170 Conv=NO(3 cycles

12、 9 points) Iter=1 Diff=0.00024E=-1671.1765 Grad=1.170 Conv=NO(3 cycles 9 points) Iter=2 Diff=0.00003E=-1671.1899 Grad=0.985 Conv=NO(3 cycles 10 points) Iter=1 Diff=0.00024E=-1671.1899 Grad=0.985 Conv=NO(3 cycles 10 points) Iter=2 Diff=0.00003E=-1671.2013 Grad=0.804 Conv=NO(3 cycles 11 points) Iter=1

13、 Diff=0.00096E=-1671.2013 Grad=0.804 Conv=NO(3 cycles 11 points) Iter=2 Diff=0.00013E=-1671.2013 Grad=0.804 Conv=NO(3 cycles 11 points) Iter=3 Diff=0.00002E=-1671.2177 Grad=0.462 Conv=NO(3 cycles 12 points) Iter=1 Diff=0.00381E=-1671.2177 Grad=0.462 Conv=NO(3 cycles 12 points) Iter=2 Diff=0.00053E=-

14、1671.2177 Grad=0.462 Conv=NO(3 cycles 12 points) Iter=3 Diff=0.00008E=-1671.2252 Grad=0.440 Conv=NO(3 cycles 13 points) Iter=1 Diff=0.00028E=-1671.2252 Grad=0.440 Conv=NO(3 cycles 13 points) Iter=2 Diff=0.00004E=-1671.2266 Grad=0.298 Conv=NO(4 cycles 14 points) Iter=1 Diff=0.03095E=-1671.2266 Grad=0

15、.298 Conv=NO(4 cycles 14 points) Iter=2 Diff=0.00240E=-1671.2266 Grad=0.298 Conv=NO(4 cycles 14 points) Iter=3 Diff=0.00020E=-1671.2266 Grad=0.298 Conv=NO(4 cycles 14 points) Iter=4 Diff=0.00002E=-1671.1543 Grad=5.510 Conv=NO(4 cycles 15 points) Iter=1 Diff=0.02754E=-1671.1543 Grad=5.510 Conv=NO(4 c

16、ycles 15 points) Iter=2 Diff=0.00214E=-1671.1543 Grad=5.510 Conv=NO(4 cycles 15 points) Iter=3 Diff=0.00018E=-1671.1543 Grad=5.510 Conv=NO(4 cycles 15 points) Iter=4 Diff=0.00002E=-1671.2268 Grad=0.117 Conv=NO(5 cycles 16 points) Iter=1 Diff=0.00000E=-1671.2268 Grad=0.058 Conv=NO(5 cycles 17 points)

17、 Iter=1 Diff=0.00000E=-1671.2268 Grad=0.005 Conv=NO(5 cycles 18 points) Iter=1 Diff=0.00000E=-1671.2268 Grad=0.120 Conv=NO(5 cycles 19 points) Iter=1 Diff=0.00000E=-1671.2268 Grad=0.005 Conv=YES(6 cycles 20 points) Iter=1 Diff=0.00000ENERGIES AND GRADIENTTotal Energy = -11813.3264338 (kcal/mol)Total

18、 Energy = -18.825358113 (a.u.)Binding Energy = -1671.2268529 (kcal/mol)Isolated Atomic Energy = -10142.0995808 (kcal/mol)Electronic Energy = -28506.1734829 (kcal/mol)Core-Core Interaction = 16692.8470491 (kcal/mol)Heat of Formation = -1016.8348529 (kcal/mol)Gradient = 0.0047345 (kcal/mol/Ang)MOLECUL

19、AR POINT GROUP D3DEIGENVALUES(eV)Symmetry: 1 A1G 1 A2U 1 EU 1 EU 2 A1G Eigenvalue: -40.735771 -29.080317 -23.689325 -23.689322 -18.800663Symmetry: 1 EG 1 EG 2 EU 2 EU 2 A2U Eigenvalue: -15.713766 -15.713758 7.124663 7.124665 7.752848Symmetry: 3 A1G 2 EG 2 EG 3 A2U Eigenvalue: 8.382067 10.037918 10.0

20、37923 11.649675ATOMIC ORBITAL ELECTRON POPULATIONSAO: 1 S C 1 Px C 1 Py C 1 Pz C 2 S C 1.010632 0.971430 1.035716 0.971430 1.010632AO: 2 Px C 2 Py C 2 Pz C 3 S H 4 S H 0.971430 1.035716 0.971430 1.003597 1.003597AO: 5 S H 6 S H 7 S H 8 S H 1.003597 1.003597 1.003597 1.003597NET CHARGES AND COORDINAT

21、ESAtom Z Charge Coordinates(Angstrom) Mass x y z 1 6 0.010792 -0.01428 -0.64301 0.00000 12.01100 2 6 0.010792 -0.01429 0.81444 0.00000 12.01100 3 1 -0.003597 1.02363 -1.06429 -0.00000 1.00800 4 1 -0.003597 -0.53324 -1.06429 0.89886 1.00800 5 1 -0.003597 -0.53324 -1.06430 -0.89885 1.00800 6 1 -0.0035

22、97 -1.05220 1.23572 -0.00000 1.00800 7 1 -0.003597 0.50467 1.23572 0.89886 1.00800 8 1 -0.003597 0.50467 1.23572 -0.89885 1.00800ATOMIC GRADIENTSAtom Z Gradients(kcal/mol/Angstrom) x y z 1 6 0.00014 -0.01636 -0.00065 2 6 -0.00019 0.01630 -0.00047 3 1 -0.00006 -0.00074 -0.00021 4 1 -0.00017 -0.00037

23、-0.00014 5 1 0.00046 -0.00043 0.00099 6 1 0.00005 0.00076 -0.00022 7 1 0.00016 0.00036 -0.00017 8 1 -0.00039 0.00048 0.00086Dipole (Debyes) x y z TotalPoint-Chg. -0.000 0.000 -0.000 0.000sp Hybrid 0.000 0.000 0.000 0.000pd Hybrid 0.000 0.000 0.000 0.000Sum 0.000 0.000 0.000 0.000Single Point, AbInit

24、io, molecule = (untitled).Convergence limit = 0.0001000 Iteration limit = 50Accelerate convergence = YESFull MP2 correlation energy is requested.The initial guess of the MO coefficients is from eigenvectors of the core Hamiltonian.Shell Types: S, S=P.RHF Calculation:Singlet state calculationNumber o

25、f electrons = 18Number of Doubly-Occupied Levels = 9Charge on the System = 0Total Orbitals (Basis Functions) = 30Primitive Gaussians = 48Starting HyperGauss calculation with 30 basis functions and 48 primitive Gaussians.2-electron Integral buffers will be 3200 words (double precision) long.Two elect

26、ron integrals will use a cutoff of 1.00000e-010Regular integral format is used.Computing the one-electron integrals .Computing 2e integrals (s and p orbitals only): done 0%.Computing 2e integrals (s and p orbitals only): done 10%.Computing 2e integrals (s and p orbitals only): done 20%.Computing 2e

27、integrals (s and p orbitals only): done 30%.Computing 2e integrals (s and p orbitals only): done 40%.Computing 2e integrals (s and p orbitals only): done 50%.Computing 2e integrals (s and p orbitals only): done 60%.Computing 2e integrals (s and p orbitals only): done 70%.Computing 2e integrals (s an

28、d p orbitals only): done 80%.Computing 2e integrals (s and p orbitals only): done 90%.101923 integrals have been produced.Computing the initial guess of the MO coefficients .Iteration = 1 Difference = 166.4667285296Iteration = 2 Difference = 177.9310845840Iteration = 3 Difference = 1.0658833387Itera

29、tion = 4 Difference = 0.0788379499Iteration = 5 Difference = 0.0064340028Iteration = 6 Difference = 0.0000355075Computing MP2 energy with 9 occupied and 21 virtual orbitals .Transfering the 2e integrals from AO to MO: done 0%.Transfering the 2e integrals from AO to MO: done 10%.Transfering the 2e in

30、tegrals from AO to MO: done 20%.Transfering the 2e integrals from AO to MO: done 30%.Transfering the 2e integrals from AO to MO: done 40%.Transfering the 2e integrals from AO to MO: done 60%.Transfering the 2e integrals from AO to MO: done 80%.Energy=-49438.788874 MP2 Correlation Energy=-121.200863

31、Symmetry=D3DENERGIES AND GRADIENT= SCF RESULTS =Total Energy = -49438.7888742 (kcal/mol)Total Energy = -78.785715293 (a.u.)Electronic Kinetic Energy = 49269.5391973 (kcal/mol)Electronic Kinetic Energy = 78.515998798 (a.u.)The Virial (-V/T) = 2.0034eK, ee and eN Energy = -76101.9249468 (kcal/mol)Nucl

32、ear Repulsion Energy = 26663.1360726 (kcal/mol)= POST SCF RESULTS =MP2 Correlation Energy = -121.2008626 (kcal/mol)MP2 Correlation Energy = -0.193145845 (a.u.)Total Energy (with MP2 energy) = -49559.9897368 (kcal/mol)Total Energy (with MP2 energy) = -78.9788611 (a.u.)Occupied and Virtual Orbitals in

33、 MP2 = 9, 21= SCF RESULTS =MOLECULAR POINT GROUP D3DEIGENVALUES(eV)Symmetry: 1 A2U 1 A1G 2 A1G 2 A2U 1 EU Eigenvalue: -303.679016 -303.668945 -28.084827 -22.511816 -16.265091Symmetry: 1 EU 3 A1G 1 EG 1 EG 4 A1G Eigenvalue: -16.265085 -14.393775 -12.705372 -12.705358 7.440326Symmetry: 2 EU 2 EU 3 A2U

34、 2 EG 2 EG Eigenvalue: 8.671023 8.671030 9.123261 10.004039 10.004100Symmetry: 4 A2U 5 A1G 3 EU 3 EU 3 EG Eigenvalue: 12.489616 25.331339 25.391115 25.391127 30.074318Symmetry: 3 EG 5 A2U 6 A1G 4 EU 4 EU Eigenvalue: 30.074396 30.699768 34.373802 36.270630 36.270672Symmetry: 4 EG 4 EG 6 A2U 7 A1G 7 A

35、2U Eigenvalue: 36.664597 36.664612 38.297749 52.164272 62.871342ATOMIC ORBITAL ELECTRON POPULATIONS C 1 S C 1 S C 1 Px C 1 Py C 1 Pz 1.988137 0.353586 0.530223 0.558487 0.530223 C 1 S C 1 Px C 1 Py C 1 Pz C 2 S 1.119103 0.571374 0.356604 0.571373 1.988137 C 2 S C 2 Px C 2 Py C 2 Pz C 2 S 0.353586 0.

36、530223 0.558487 0.530223 1.119107 C 2 Px C 2 Py C 2 Pz H 3 S H 3 S 0.571374 0.356604 0.571372 0.456051 0.350912 H 4 S H 4 S H 5 S H 5 S H 6 S 0.456051 0.350911 0.456051 0.350913 0.456050 H 6 S H 7 S H 7 S H 8 S H 8 S 0.350912 0.456051 0.350911 0.456051 0.350913NET CHARGES AND COORDINATESAtom Z Charg

37、e Coordinates(Angstrom) Mass (Mulliken) x y z 1 6 -0.579110 -0.01428389 -0.64301264 0.00000122 12.01100 2 6 -0.579113 -0.01428757 0.81444120 0.00000129 12.01100 3 1 0.193037 1.02363050 -1.06429148 -0.00000332 1.00800 4 1 0.193038 -0.53323740 -1.06429136 0.89886373 1.00800 5 1 0.193036 -0.53324407 -1

38、.06429577 -0.89885461 1.00800 6 1 0.193038 -1.05220199 1.23572016 -0.00000344 1.00800 7 1 0.193038 0.50466585 1.23571992 0.89886379 1.00800 8 1 0.193036 0.50467283 1.23572433 -0.89885455 1.00800Net Charge (Electrons): 0.0000Dipole Moment (Debye): X: 0.0000 Y: -0.0000 Z: 0.0000 Ttl: 0.0000Quadrupole

39、Moment (Debye-Ang): XX: -15.1880 YY: -15.7165 ZZ: -15.1880 XY: -0.0000 XZ: 0.0000 YZ: -0.0000Octapole Moment (Debye-Ang2): XXX: 0.6509 YYY: -4.0414 ZZZ: -0.0000 XYY: 0.2245 XXY: -1.3018 XXZ: -0.0000 XZZ: 0.2170 YZZ: -1.3018 YYZ: -0.0000 XYZ: 0.0000Hexadecapole Moment (Debye-Ang3): XXXX: -29.1484 YYYY: -90.3215 ZZZZ: -29.1299 XXXY: -1.4595 XXXZ: 0.0000 YYYX: 0.0578 YYYZ: -0.0000 ZZZX: