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January 25, 2020

Electrostatic potentials? Log Out | Topics | Search
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Bob Gotwals
Posted on Tuesday, May 02, 2006 - 11:12 am:   

Is there a way to get a numerical sense of the elpot for a given molecule? The visualizations are great, but I'd like to get an approximate number for the elpot around a carboxylic acid.
schmidt
Posted on Tuesday, May 02, 2006 - 12:57 pm:   

The exact values are a little tricky to interpret, as what you are visualizing is the electrostatic potential projected onto an isosurface of electron density. The exact value of the electostatic potential depends strongly upon the value of the electron density isosurface on which you are looking.

Nonetheless, you can get an idea of the numerical values by looking in the Preferences dialog. There you can define the minimumum and maximum values of the surface coloring values (if you uncheck the 'auto-scale' checkbox). This defines the numerical values of 'red' and 'blue' for the electrostatic potential. I believe that (at least for ab initio packages, in other words, not MOPAC) these values are in atomic unit.
Amit
Unregistered guest
Posted on Thursday, August 29, 2019 - 11:56 am:   

The 'Mapped Properties' gives a Min and Max values, but of what? The electron density? The electrostatic potential? If the former, it just tells me the size of the surface, not the potential. If the latter, than what are the units - energy/charge (kcal/e, kJ/e?) or mV?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 647
Registered: 11-2006
Posted on Thursday, August 29, 2019 - 4:25 pm:   

The values are of the propery mapped ONTO the electron density, i.e. the electrostatic potential (in this case). All values are in atomic units.

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