WebMO Support Forum

I've tried to show the MO and electrostatic potential maps in class, but ran into the following issue:

1. after constructing the molecule, I've changed the formal charge on the terminal carbon with out the pi bond to 1 (entered as +1).
2. After optimizing the geometry or using the remote server (which recognizes the +1 charge), generating the MOs shows the 2nd pi MO as occupied, i.e. at some point it has picked up a -1 charge.

The second pi MO is occupied in the cation:



The electrostatic potential map of the cation and anion are the same, despite the difference in charge:

Can you please clarify the problem? Note that you must correctly specify the total charge of the molecule when running the actual calculation. The format charges do not actually enter a MO calculation. They are for display / generation of an initial geometry only.

Note that your images do not display, so that may be part of the confusion.

I had run into a similar issue when using WebMO on my tablet in class last week, and it looks like I didn't indicate the charge of the molecule correctly. If I do it the right way, the problem does not appear again. Thank you for your explanation!