Are you talking about the ATOMIC electrophilic superdelocalizability?

If yes, then you need first to know what is the highest occupied MO localized on a particular atom (not always the molecule's HOMO coincides with the highest occupied MO on a specific atom). When you hav this information, simply divide the atomic population on this MO by the mO energy. I posted a program to calculate reactivity indices from the Gaussian 03 log in this site. Regards, Juan.

As you know Super- delocalizabilities are so-called dynamic reactivity indices, While the static indices (e.g. charges) describe isolated molecules in their ground state, the dynamic indices refer to the transition states of the reactions . Please refer to the reference [1] which has described more details clearly

The Super- delocalizabilities is an index of the reactivity of occupied and

unoccupied orbitals and in other words is related to the contribution made by atom "r" to the stabilization energy in the formation of a charge-transfer complex with a second molecule.

A distinction is made between electrophilic and nucleophilic superdelocalizability (or acceptor and donor superdelocalizability respectively), the former describing the interactions with the electrophilic center and the latter describing the interactions with the nucleophilic center in the second reactant.

Furthermore, the electronic polarizability of molecules shares common features with the electrophilic superdelocalizability.Please refer to the reference  which has described more details clearly [2,3]

[1]Franke, R. Theoretical Drug Design Methods; Elsevier: Amsterdam, 1984; pp 115-123.

[2] Fukui, K. Theory of Orientation and Stereoselection; SpringerVerlag: New York, 1975; pp 34-39

[3] Fukui, K.; Yonezawa, T.; Nagata, C. J. Chem. Phys. 1957, 27,1247

Dear Dr.Tanmoy Patra

Don't hesitate to contact me for any further discussion

[email protected]

1 Here you have the theory (superdelocalizabilities):

https://www.researchgate.net/publication/235992023_A_New_Set_of_Local_Reactivity_Indices_within_the_Hartree-Fock-Roothaan_and_Density_Functional_Theory_Frameworks?ev=prf_pub

2. Here you have the software for Gaussian 03:

https://www.researchgate.net/publication/260827183_A_Free_Software_to_Generate_the_data_for_High-_Quality_QUANTITATIVE_STRUCTURE-_ACTIVITY_RELATIONSHIPS?ev=prf_pub

Note that the total atomic electrophilic  superdelocalizability is ths sum over all occupied MOs of terms of the form:

Electron population of atom X at MO 1/eigenvalue of MO 1, etc.

This means that you need to carry out first a Population Analysis to obtain the electron populations. This is an extremely long process with a pen and a paper.

Regards,

Juan

Article A New Set of Local Reactivity Indices within the Hartree-Foc...

Article A Free Software to Generate the data for High- Quality QUANT...

Dear Juan,

Thanks for all the valuable and illustrative inputs. Also, your article is very helpful and it really helped me to understand some of the aspects I was not aware of earlier.

I have been following the attached article till now regarding the calculation of superdelocalizability parameter. I have attached a sample population analysis output file. The highlighted values summarize the molecular orbital energy eigenvalues along with the molecular orbital coefficients. I have three queries.

1. In contrary to your article, their superdelocalizability parameter (which should be the electrophilic one as per their definition) is positive. How it is possible to get positive electrophilic superdelocalizability?

2. From Gaussian output FILE of population analysis, I am getting the molecular orbital coefficients of each individual atomic orbital for all the atoms in a particular molecular orbital (like molecular orbital coefficient of 1s atomic orbital of any atom in the 1st molecular orbital). I have a similar system reported in the article attached. I have 16 atoms, 29 occupied molecular orbitals, orbital energy of each MO and molecular orbital coefficient of each atomic orbital of each atom. As per the definition provided in the attached literature along with the reference no. 15 of the same article I need to use molecular orbital coefficient in superdelocalizability calculation. However, square summation of each molecular orbital coefficients (provided for the atomic orbitals of each atom) and dividing it by corresponding molecular orbital energy from 1st to 29th (HOMO) MOs does not yield the same superdelocalizability values reported in the article. How to calculate the electron population of any particular atom in a particular molecular orbital?

3. As per your article the denominator is only the molecular orbital energy not the energy coefficient as mentioned in the attached article. Should not be superdelocalizability unitless?

1. Thge electrophilic superdelocalizability (ESD) is alkways negative because of the minus sign of the MO energy.

2. In the article you attached, it seems that the authors used the definition for ESD provided for Huckel calculations. You should notice that in the numerator you have 2.0*C**2 which is the electron population in the MO. In the case of polyelectronic systems with pi and sigma MOs you must calculate the TOTAL electron population of atom i in MOj. For this reason you musta carry out a population analysis.

3. Being the ESD of the form electron population/MO energy, it follows that the units must be electrons/energy.

Regards.

Juan

PS: If you send to me the LOG of a single point calculation (no geometry optimization inside the LOG) I can return to you the superdelocalizabilities of your molecule.

Dear Juan,

I have appended here two different Gaussian output files. I need the electrophilic superdelocalizability values for these two systems.

Hi:

I am very sorry for my misteke but I forgot to tell you that you must run the single point calculation with the following options:

gfoldprint int=nofofcou iop(3/33=1) pop=full

Regards,

Juan

Dear Juan,

Please find attached the output file with the additional keywords.

With regards,

Tanmoy.

Hi: The options were correct but I need the log of a single point calculation.

My program does not work with log files of geometry optimization.

Regards, Juan

Dear  Juan,

Please find attached the single point energy calculation output file. Sorry for the geometry optimization file.

With regards,

Tanmoy.

Mr. Partra,

By Gaussian 09 via NBO analysis and the equations given in this paper:

http://www.degruyter.com/dg/viewarticle.fullcontentlink:pdfeventlink/$002fj$002fchem.2015.13.issue-1$002fchem-2015-0008$002fchem-2015-0008.pdf?format=INT&t:ac=j$002fchem.2015.13.issue-1$002fchem-2015-0008$002fchem-2015-0008.xml

In addition you can focus your attention to this discussion:

https://www.researchgate.net/post/Can_anyone_help_me_to_calculate_the_Fukui_function_with_Gaussian_09

Hi:Do you hace gauss 03? If not, I will use your log to run again the SP but in Gauss 03. Regards, Juan

Hi:

I will try to run here your job but in G03. I have a small doubt: Why are you using diffuse functions in your calculation? "Diffuse functions are known to be critical in describing the electron distribution of anions, but they are also quite important in describing weak interactions, like hydrogen bonds, and can be critical in evaluating activation barriers and other properties".

Regards, Juan

Hi: I was analyzing the log file of your G09 calculation. I noticed that the basis set is composed by 232 functions. On the other hand, in the area of the Molecular Orbitals, only 231 of them are printed. As far as I know this matrix must be a square one. Note that the overlap matrix is square.  My program needs the full set of LCAO coefficients to work. Regars, Juan

PS: I run your molecule in G03 and the log also shows 231 MOs.