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WebMO help for CHEM3625 rev2

Start with an optimized structure for the anti

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Unformatted text preview: dout You are asked to generate a potential energy profile for rotation around the C2—C3 bond of butane. For the previous examples, the jobs involved the optimization of one input structure. Calculating the energy profile here involves optimizations of a series of structures with varying degrees of rotation of the dihedral angle around the C2—C3 bond To accomplish this, you must define the dihedral angle of interest and choose the number of steps you wish to make around that dihedral. Please see the WebMO tutorial document for instructions on selecting a dihedral angle. Start with an optimized structure for the anti conformation of butane (you should have one available from a previous job). Once you have selected the correct dihedral angle (defined by the C1—C2—C3—C4 atom locations), you may adjust this bond angle by clicking the “Adjust” drop down menu and selecting “Dihedral Angle”. This will give the current value of the dihedral and will allow you to adjust to any arbitrary value that you wish. To set up the calculation, select the dihedral angle as before, select the “Adjust” drop down menu, and this time select “Scan Coordinate”. A new window should open labeled “Scan Coordinate”. Here you will define the starting value of the angle (set this to  ­180) and the final value of the angle (set this to 180). Set the number of steps you wish to make (the default, 10, will look at 10 different points on this 360° sweep – set yours to the value required in the problem sheet). Click “OK”. The bonds defining the dihedral should now have changed to a...
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