Dear Kashif,

Check if the authors already have provided the same in the article, and if not, ask them to provide you with data, and you can visualise it in the same software they have used, like jaguar or Gaussian.

Optimize your molecule using suitable basis set and functional. Then by the frontier molecular orbital analysis you can get the parameters of your compounds.

Please find the attachment of a paper, from which you can have an idea of the parameters that you can find from the calculations.