or the Preferences icon ( ) in the toolbar. The Preferences dialog is available under File:Preferences. Preferences are remembered across sessions, while Options are remembered only for the current session. The orbital image displayed can be highly customized though the Preferences and the molecular orbital Options selections. To remember this, think about photon energy, i.e., red photons have less energy than blue photons! The WebMO color convention is that small ↔ large values are mapped onto red ↔ blue colors. Region most susceptible to attack by a radical Region most susceptible to attack by a nucleophile Region most susceptible to attack by a electrophile For color scales, smaller values are red and larger values are blue by default. Nucleophilic (LUMO) Frontier Density Surfaceįor orbitals, colors indicate opposite phase. The surface indicates that nucleophilic attack will occur at the carbon out of the molecular plane.Įlectrophilic (HOMO) Frontier Density Surface The nucleophilic (LUMO) frontier density of surface of formaldehyde is blue (maximum value) around carbon. the surface indicates that protonation will occur at the oxygen in the molecular plane. For example, the electrophilic (HOMO) frontier density of surface of formaldehyde is blue (maximum value) around the oxygen. The result is a "bull's eye" pattern with blue representing the largest probability of attack. For example, the electrostatic potential surface on water is red (negative) around oxygen and blue (positive) around the hydrogens.įrontier density surfaces are computed from the magnitudes of the molecular orbitals available for attack by an electrophile, nucleophile, or radical. Thus, red represents negative regions and blue represents positive regions on an electrostatic potential surface. The electrostatic potential is typically "painted" on the electron density isosurface.īy default WebMO represents smaller values by red and larger values in blue. The electrostatic potential is the energy that a unit charge at each point in space would have due to the surrounding electrons and nuclei, which is computed by integrating the electron density divided by distance at each point in space. The electron density isosurface represents the size and shape of the molecule. The electron density is computed from the sum of squares of occupied molecular orbitals. Interpreting Molecular Orbital Imagesīy default WebMO represents occupied orbitals in red/blue and unoccupied orbitals in yellow/green. When the Orbitals list is displayed in the Molecule Viewer, clicking on any particular orbital will display it. The orbital zoom is controlled by choosing View:Zoome ( ) and dragging vertically. The location of the orbital is controlled by choosing View:Translate ( ) and dragging vertically. The orientation of the orbital is controlled by choosing View:Rotate ( ) and dragging in the x-y plane or alt-dragging horizontally for z-axis rotation.
#Homo lumo diagram download
The orbital definitions (basis functions and linear combination coefficients) may be saved locally by clicking the Download icon ( ). The electron density, electrostatic potential, and electrophilic/nucleophilic/radical frontier densities may also be displayed. Individual orbitals may be displayed by clicking the corresponding View icon ( ). The symmetry, occupancy, and energy of each orbital is tablulated in the Molecular Orbitals section of Calculated Quantities. Molecular orbitals and related quantities are displayed on the View Results page in the Molecule Viewer tab of the 3-D visualizer. Molecular orbitals calculated using Spartan software.When a job has completed, from the Job Manager page click either the job name or the View Job icon ( ). \( \newcommand\): Molecular Orbital diagram of hydrogen fluoride.
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