Calculate COSMO activity coffecient for riluzole drug and carbon dioxid

[mohammadamin73]

I want to do the calculations for the riluzole drug and carbon dioxide.
I drew the structure through wxMacMolplt software and then converted it to (file.inp) with optimization and DFT calculation. Then, use from the OPENBABEL software, the file was converted to (file.mol) .The structure of two materials and (file.mol) is attached.

[rpseng]

Please reopen the issue and attach the .mol file here if you want this to be considered. Carbon dioxide is already on the database, so no need.

[mohammadamin73]

this site does not accept this format when I attach the mole file. The structure of the molfile is in the zip file.
when I search the name of carbon dioxide in the jcosmo program, The program gives an error "Missing sigma profile data"

[rpseng]

OK about the zip. Regarding carbon dioxide it is found as CARBON_DIOXIDE.

[mohammadamin73]

thank you. Did you get the .molefile in zip file?

[mohammadamin73]

reregardingaboutcosmoactivitycoefficient.2.zip

[rpseng]

Yes, we got the file. It will be processed, this can take several days.

[mohammadamin73]

Hello Prof.Rafael de Pelegrini Soares
Were calculations performed for Riluzole?

[mohammadamin73]

Hello Prof.Rafael de Pelegrini Soares
Were calculations performed for Riluzole?

[mohammadamin73]

Hello
So why is there no news of calculations yet? Why is it so long?