Table 2.

Mulliken population analysis of unoccupied metal or peroxo based molecular orbitals from a spin-unrestricted BP86 calculation of LS^AN in the BS (S_T = 0) state.

orbital	level	occ	E(eV)	Fe	O2	Cu	rest
307α	Cu x2–y2 − O2	0	−5.131	6.1	29.3	42.7	21.8
311α	Fe z2 − O2	0	−3.418	59.4	11.6	0.7	28.3
312α	Fe x2–y2	0	−3.414	60.7	6.7	0.4	28.3
307β	$\text{Fe xz}-{\mathrm{O}}_2{\mathrm{\pi }}_{\mathrm{v}}^{*}$	0	−4.965	39.8	32.3	2.4	25.5
311β	$\text{Fe }{\mathrm{z}}^2-{\mathrm{O}}_2{\mathrm{\pi }}_{\mathrm{\sigma }}^{*}+\mathrm{L}$	0	−3.217	14.6	3.8	0.1	81.5
312β	$\text{Fe }{\mathrm{z}}^2-{\mathrm{O}}_2{\mathrm{\pi }}_{\mathrm{\sigma }}^{*}+\mathrm{L}$	0	−3.203	31.1	8.0	0.2	60.7
313β	$\text{Fe }{\mathrm{z}}^2-{\mathrm{O}}_2{\mathrm{\pi }}_{\mathrm{\sigma }}^{*}+\mathrm{L}$	0	−3.198	18.4	4.7	0.1	76.8
314β	Fe x2–y2	0	−3.102	65.1	0.0	0.0	34.9
		spin density		0.63	0.12, −0.10	−0.41