Posts by Dialin

Dialin · Multiwfn and wavefunction analysis

What is the outputted unit for those Mulliken-Charges? a.u.? To what is it related?

Thank you!

Dialin · Multiwfn and wavefunction analysis

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?

Dialin · Multiwfn and wavefunction analysis

Thank you very much for this example.
I did exactly this but I got only negative ESP values. I expected to get also positive ones from those calculations as I did with the GFN1-xTB method (see screen above).
I'd like to evaluate the polar/non-polar character of small aromatic drug molecules and the sum of negative values gave me the correlation I was looking for (from GFN1-xTB method). Iam a bit curios right now. Maybe I have to modify the isovalue?

Thank you!

Dialin · Multiwfn and wavefunction analysis

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!

Dialin · Multiwfn and wavefunction analysis

Hello,
I do need to calculate the molecular electrostatic potentials for different aromatics at nucleus position. Therefor, at first I need to generate the .wfn file as I read. How exactly is the right order to do that, as Iam new to computational chemistry. Can I draw a molecule in WebMO, then somehow export that file to what? ORCA? Where calculation begins?

Thanks in Advance!

Multiwfn forum

#1Re:Multiwfn and wavefunction analysis»How to: ESP values and input file creation for newbie»2023-05-04 07:40:15

#2Re:Multiwfn and wavefunction analysis»How to: ESP values and input file creation for newbie»2022-04-30 11:15:19

#3Re:Multiwfn and wavefunction analysis»How to: ESP values and input file creation for newbie»2022-04-30 08:15:58

#4Re:Multiwfn and wavefunction analysis»How to: ESP values and input file creation for newbie»2022-04-29 09:33:26

#5Multiwfn and wavefunction analysis»How to: ESP values and input file creation for newbie»2022-04-27 19:30:47

Board footer