Multiwfn forum

Thank you! I guess I have to switch over to Multiwfn program.
After I had a look at all ESP at nuclear position for two molecules, it turned out that those values were almost identical for the isomers of 1,2- and 1,4-Dihydroxybenzene:
    1,2-DHB    1,4-DHB
a1    -14.77    -14.71
a2    -14.77    -14.76
a3    -14.72    -14.76
a4    -14.72    -14.71
a5    -14.77    -14.76
a6    -14.77    -14.76
a7    -1.1            -1.1
a8    -1.09    -1.09
a9    -1.09    -1.09
a10    -1.1           -1.09
a11    -22.35    -22.34
a12    -0.99    -0.99
a13    -22.34    -22.34
a14    -0.98    -0.98

This surprises me a bit, as I expect the electron density at the aromatic carbons to be way more different because of electron donating groups. Is there another property to look for with Multiwfn?

Thanks for your fast reply!
I did finally manage to create the .molden file with ORCA.
Now, Iam interested in gaining the electrostatic potential at nucleus position. How do I get those values? I'd like to verify my results calculated with another software.

Which values from Multiwfn are comparable to those gained from Envision by Entos? They state the displayed values are "Electrostatic potential at nuclear centers".

Thank you in advance!