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I have a compound (5c from here) as below which I wish to optimize in ORCA. However, I am not sure what is its charge and multiplicity.

This is an Ir(III) complex. Iridium has a valence configuration of [Xe] 4f14 5d7 6s2 so for the Ir(III) it'll be [Xe] 4f14 5d6. The box representation of subshell 5d is 5d [↑↓] [↑] [↑] [↑] [↑] indicating four free electrons. And what now? Ir is covalently bound to aromatic C and Cl, and coordinated/bound to aromatic anion of cyclopentadiene, but N cannot participate in neither covalent nor coordinating bonds for it has no free electrons...?

complex

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My answer to "How to select charge and multiplicity for macro-molecules?" explains how to find the charge and multiplicity of a system. The reason why you cannot just figure it out based on the knowledge that you currently have about the system (e.g. you gave the electronic configuration for iridium in your question) is explained in my answer to "Total spin and/or multiplicity for transition metal ions?" (basically, even for a diatomic molecule like Fe2, scientists today are not sure what the spin multiplicity is for the ground state, because it is too complicated to determine based on the type of information that you're trying to use, so I recommend that you follow the procedure given in my answer to "How to select charge and multiplicity for macro-molecules?").

I considered to vote to close this question as a duplicate of the one about macro-molecules, but it is not the same question, even though it has the same answer (and the answer that I'm currently writing for you here, explained why the answer to your question is the same as the answer in the case of macro-molecules).

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