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Keyword Description 7. On the Property tab, Ctrl+click Heat of Formation and COSMO Solvation. Administrator GEO-OK MMOK Automatically sent to MOPAC to override checking of the Z-matrix. Automatically sent to MOPAC to specify Molecular Mechanics correction for amide bonds. Use the additional keyword NOMM to turn this keyword off. 8. Click Run. The results appear in the Messages window. 9. From the MOPAC Interface submenu of the Calculations menu, choose Minimize Energy. 10. On the Property tab, deselect COSMO Solvation. 11. Click Run. The results appear in the Messages window. Example 5 Comparing the Stability of Glycine Zwitterion in Water and Gas Phase To compare stabilities: 1. From the File menu, choose New Model. 2. Click the Text Building tool. 3. Click in the model window. A text box appears. 4. Type HGlyOH and press the Enter key. A model of glycine appears. 5. From the MOPAC Interface submenu of the Calculations menu, choose Minimize Energy. 6. On the Theory tab, choose PM3. To create the zwitterionic form: 1. Click the Text Building tool. 2. Click the nitrogen, type “+”, then press the Enter key. 3. Click the oxygen atom, type “-”, then press the Enter key. The glycine zwitterion is formed. 4. Perform a minimization with and without the COSMO solvation property selected as performed for the glycine model. The following table summarizes the results of the four analyses. Form of glycine ∆H (kcal/mole) Solvent Accessible Surface Å 2 neutral (H2O) -108.32861 52.36067 zwitterion (H2O) -126.93974 52.37133 190•MOPAC Computations CambridgeSoft Computing Properties
Form of glycine ∆H (kcal/mole) Solvent Accessible Surface Å 2 The Ethyl Radical is displayed. neutral (gas) -92.75386 zwitterion (gas) -57.83940 From this data you can reason that the glycine zwitterion is the more favored conformation in water and the neutral form is more favored in gas phase. Example 6 Hyperfine Coupling Constants for the Ethyl Radical To build the model: 1. From the File menu, choose New Model. 2. Click the Text Building tool. 3. Click in the model window. A text box appears. 4. Type EtH and press the Enter key. 5. Click the Select tool. 6. Select H(8). 7. Press the Backspace key. If you have automatic rectification on, a message appears asking to turn it off to perform this operation. 8. Click Turn Off Automatic Rectification. To perform the HFC computation: 1. From the MOPAC Interface submenu of the Calculations menu, choose Minimize Energy. 2. On the Theory tab, choose the PM3 potential function and the Open Shell (Unrestricted) wave function. 3. On the Properties tab, choose Hyperfine Coupling Constants. 4. Click Run. The unpaired electron in the ethyl radical is delocalized. Otherwise, there would be no coupling constants. Hyperfine Coupling Constants C1 0.02376 C2 -0.00504 H3 -0.02632 H4 -0.02605 H5 0.00350 ChemOffice 2005/Chem3D MOPAC Computations • 191 Computing Properties
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· Licensed users of ChemOffice Ent
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computer, except as provided below.
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Q: IS IT OK TO COPY MY COLLEAGUE’
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A Guide to CambridgeSoft Manuals An
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Chapter 31: Changes and Audit Trail
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Administrator Tutorial 7: Docking M
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Administrator Connection Table . .
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Administrator Specifying Properties
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Administrator Undoing Changes . . .
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Administrator Chapter 28: Introduci
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Administrator Atom Properties . . .
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Administrator Deleting a Field Type
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Administrator Example 2. . . . . .
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Administrator The following table d
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Administrator The Building Toolbar
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Administrator 1. Right-click in the
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Administrator • In the Model Sett
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Administrator 26 •Chem3D Basics C
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Administrator 2. Click the ChemDraw
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Administrator 5. Press the Enter ke
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Administrator In the Measurements t
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Administrator Tutorial 7: Docking M
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Administrator To save the iteration
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The allyl radical, CH 2 =CHCH 2·,
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Administrator Determine the raw spi
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Administrator atoms are relatively
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Administrator The following table d
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Administrator When Correct Atom Typ
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Administrator New in Chem3D version
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Administrator • Second Positioned
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Method Type Advantages Disadvantage
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Administrator ChemFinder creates a
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Adding Properties to Property Lists
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Type of Measurement Permitted Units
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The row is removed from the Table.
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Administrator xxxviii• CambridgeS
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CAMBRIDGESOFT ChemOffice Desktop to
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CS ChemOffice Software Suites ChemO
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DESKTOP CS E-Notebook Electronic Jo
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DESKTOP CS ChemDraw Chemical Struct
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DESKTOP CS Chem3D Molecular Modelin
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ENTERPRISE ChemOffice WebServer Ent
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ENTERPRISE Oracle Cartridge Enterpr
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KNOWLEDGE E-Notebook Enterprise Des
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KNOWLEDGE 21CFR11 Compliance Electr
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CHEMICAL ChemACX Database Available
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CHEMICAL The Merck Index Chemistry
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CHEMICAL Chemical Databases Referen
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CONSULTING & Consulting & Services
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