Chem3D Users Manual - CambridgeSoft

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Administrator Dipole Moment The dipole moment is the first derivative of the energy with respect to an applied electric field. It measures the asymmetry in the molecular charge distribution and is reported as a vector in three dimensions. The dipole value will differ when you choose Mulliken Charges, Wang-Ford Charges or Electrostatic Potential, as a different density matrix is used in each computation. Mulliken Charges This property provides a set of charges on an atom basis derived by reworking the density matrix from the SCF calculation. Unlike the Wang-Ford charges utilized in the previous example, Mulliken charges give a quick survey of charge distribution in a molecule. NOTE: For more information, see the MOPAC online manual, page 41 and 121. NOTE: For more information see the MOPAC manual, page 119. The following table contains the keywords automatically sent to MOPAC. Keyword GEO-OK MMOK Description 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. Charges The property, Charges, determines the atomic charges using a variety of techniques discussed in the following sections. In this example the charges are the electrostatic potential derived charges from Wang-Ford, because Wang-Ford charges give useful information about chemical stability (reactivity). The following table contains the keywords automatically sent to MOPAC. Keyword MULLIK GEO-OK MMOK Description Automatically sent to MOPAC to generate the Mulliken Population Analysis. 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. Charges From an Electrostatic Potential The charges derived from an electrostatic potential computation give useful information about chemical reactivity. The electrostatic potential is computed by creating an electrostatic potential grid. Chem3D reports the point charges derived from such a grid. In general, these atomic point charges give a better indication of likely sites of attack when compared to atomic charges derived from the Coulson density 186•MOPAC Computations CambridgeSoft Computing Properties
matrix (Charges) or Mulliken population analysis (Mulliken Charges). The uses for electrostatic potential derived charges are generally the same as for atomic charges. For examples, see “Charges” on page 186. There are two properties available for calculating atomic point charges: Wang-Ford Charges and Electrostatic Potential. Keyword MMOK Description Automatically sent to MOPAC to specify Molecular Mechanics correction for amide bonds. Use the additional keyword NOMM to turn this keyword off. Wang-Ford Charges This computation of point charges can be used with the AM1 potential function only. For information about the elements covered using the AM1 potential function see ‘” and the MOPAC online manual, page 223. NOTE: For elements not covered by the AM1 potential function, use the Electrostatic Potential property to get similar information on elements outside this properties range. Electrostatic Potential Use the electrostatic potential property when the element coverage of the AM1 potential function does not apply to the molecule of interest. For more information see the MOPAC online manual, page 223. The following table contains the keywords automatically sent to MOPAC and those you can use to affect this property. Below are the keywords automatically sent to MOPAC. Keyword Description Keyword ESP Description Automatically sent to MOPAC to specify the Electrostatic Potential routine. PMEP Automatically sent to MOPAC to specify the generation of Point Charges from PMEP. POTWRT Add this keyword if you want to print out the ESP map values. QPMEP GEO-OK Automatically sent to MOPAC to specify the Wang/Ford electrostatic Potential routine. Automatically sent to MOPAC to override checking of the Z-matrix. 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. ChemOffice 2005/Chem3D MOPAC Computations • 187 Computing Properties
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ChemOffice.Com ® ChemOffice ® Che
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License Information ChemOffice, Che
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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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Administrator Setting Molecular Sur
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Administrator Methods Available in
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Administrator Defining Atom Types.
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Administrator Tutorial 7: Docking M
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Administrator The following table d
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Desktop Software Enterprise Solutio
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SOLUTIONS Enterprise Solutions APPL
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Desktop to Enterprise Solutions Che
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SOFTWARE E-Notebook Ultra Ultimate
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SOFTWARE ChemDraw Ultra Ultimate Dr
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SOFTWARE Chem3D Ultra Ultimate Mode
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SOFTWARE ChemFinder/Word • Search
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SOFTWARE The Merck Index • Encycl
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SOLUTIONS •Development and deploy
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SOLUTIONS •Adds chemical data typ
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MANAGEMENT •Custom organization o
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MANAGEMENT • Indexes chemical str
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MANAGEMENT • E-Notebook Enterpris
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DISCOVERY • Accessed through your
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DISCOVERY • Integrated with Regis
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DISCOVERY • Reagent lists can be
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DISCOVERY •Effectively manages da
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DISCOVERY • Catalog driven data m
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DATABASES • Fully structure-searc
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DATABASES • Encyclopedic referenc
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DATABASES • Extensive collection
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SERVICES · Business Case Developme
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CS ChemOffice ® Desktop to Enterpr
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Chem3D Users Manual - CambridgeSoft

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