I believe the reviewer raised doubts about the possibility of the molecule existing in different configurations. I suggest exploring additional configurations that deviate from your initial ones. Then, derive values from the calculations, taking into account thermodynamics and statistical mechanics.
As you have mentioned initially that fluorophore is making hydrogen bonding with the solvent water , so from this the things that can I suggest is that explore the different orientation of that very fluorophore in water. Hydrogen bonding efficiency is at an extent orientation dependent. That will lead you to different possibilities with different initial guess of DFT studies. So, do this thing of changing the angles or any other things and get the values from the calculations.
The concern "In many cases, ground state optimisation in DFT highly depends on the initial guess." is a valid one. We often make the initial guess based on our chemical intuition, which is usually fine, but sometimes hard to explain. If this is for a paper in a scientific journal I would suggest running any type of conformational search. I would strongly suggest xtb + CREST, which allows to run such conformational search quite fast (since it uses tight-binding approach) and also allows to run it for systems consisting of two or more unbound molecules.
Both xtb and CREST are free.
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