Table 3.

Selected DFT Parameters.

Complex	Mulliken Orbital Population $({\psi }_{\mathit{\text{LUMO}}}^{*})$			Mulliken Charge
	Cu	S	N,C	Cu	S	N
1	65.0%	17.8%	10.7%, 4.0%	1.31	−0.68	−0.67a
2	40.4%	49.2%	8.9%, 1.5%	1.13	−0.47	−0.45
3	30.0%	59.8%	8.54%, 0.77%	1.02	−0.21	−0.94
	11.0%b	86%b	1.61%, 0.16%b

^aThe Mulliken charge on the N atoms differ by a small amount in the three complexes. An average value is presented here.

^bThe composition of the ${\psi }_{\mathit{\text{LUMO}}+1}^{*}$ orbital.