Question about the ELF analysis visualization

zako

Hello everybody,
I performed the ELF analysis of an organic molecule using the topmod 09 software, and the visualization (please see screenshot) using gaussview shows that the all the bonds
C-H is broken and vey long than a normal C-H bond. For a small molecules we can connected manually, but for a large molecule we have a big problem.
How can i solve this problem.

sobereva

Using Multiwfn to perform ELF basin analysis is much better than Topmod, which is out-of-date, not flexible and not as powerful as Multiwfn. Multiwfn itself is also able to directly visualize the located attractors. See Section 4.17.2 of Multiwfn manual for example.

Recent example:
Computational and Theoretical Chemistry 1154 (2019) 17–25
and
DOI: 10.1177/1468678319825742

liyuanhe211

You should verify that atom distances (like C-H bond lengths) were correct, and the coordinates are in A instead of something else like Bohr. (If it is not correct, which is likely, check whether all distances are enlarged by a factor of 1.89). There might be an issue with the unit during topmod processing or the software you calculate the electronic structure.

And, use Multiwfn anyway.