User`s guide

4. Visualizing Results
Electrophilic (HOMO) and Nucleophilic (LUMO) Frontier Density Surfaces
b
lue
b
lue
Surface Color Interpretation
Red/Blue occupied orbital Molecular Orbital
Green/Yellow unoccupied orbital
Electron Density Gray isosurface
Red negative region Electrostatic Potential
Blue positive region
Electrophilic (HOMO)
Frontier Surface
Blue region most susceptible to
attack by an electrophile
Nucleophilic (LUMO)
Frontier Surface
Blue region most susceptible to
attack by a nucleophile
Radical Frontier
Surface
Blue region most susceptible to
attack by a radical
Color Interpretation of Surfaces
The appearance of each surface can be customized with the Edit: Preferences... dialog box.
Increasing the number of Grid Points smooths the displayed surface, but increases the calculation
time. The Iso Values MO and ED define the isosurface value for the molecular orbitals and
electron density, respectively. Padding adds additional distance around the molecule during the
isosurface calculation, so that larger orbitals can be viewed without “holes” in them from the edge
of the grid volume. Decreasing the Opacity of the surface allows the molecule to be viewed
within the displayed surface. Although smooth isosurfaces are displayed by default, checking
Wireframe displays see-through wireframe surfaces. Unchecking Display Isosurface removes
the isosurface from the display so that only the molecule is visible.
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