Re: How to calculate σ‑Hole value and π‑Hole value correctly?

dummy@example.com (sobereva) — Sat, 08 Feb 2025 20:28:25 +0000

The ESP value at every surface extreme is shown above the information in your screenshot. Please first follow Section 4.12.1 of Multiwfn manual, which clearly illustrated how to view position of ESP extrema on molecular vdW surface and how to find out their values.

How to calculate σ‑Hole value and π‑Hole value correctly?

dummy@example.com (Krish886) — Sat, 08 Feb 2025 00:14:01 +0000

I have read the review article " σ‑Hole Bond vs π‑Hole Bond : A Comparison Based on Halogen Bond " (Chem. Rev. 2016, 116, 5072−5104) in that author has mentioned about " the size and magnitude of a σ-hole referring to the spatial range and most positive surface electrostatic potential (Vs, max) of the σ-hole, respectively." Also author has explained it in detail also about the calculation part.

I would like to learn how to calculate σ‑Hole value and π‑Hole value for research knowledge enhancement. I try to repeat some of the calculations which author has recalculated at the M06-2X/aug-cc pVTZ level of theory according to ref 61. But I was not able to understand how to figure out the Vs, max of Br atom in that calculation.

I am mentioning here how I did the calculation for your clarity,

1) Optimized the structure using M06-2X/aug-cc pVTZ level of theory using G16 and then energy calculated with the same level of theory then generated .fchk file.

2) In multiwfn I have opened the .fchk file and I followed the instructions mentioned in the multiwfn manual 4.12.10

But I was not able to find out which value should I consider as Vs, max because the Maximal value which I am getting the output value in summery is not matching with author's Vs, max reported value. I am attaching the multiwfn file which was generated in terminal window, for your reference.

Can you kindly help me to learn how to calculate σ‑Hole value and π‑Hole value correctly.