When optimized by a molecular orbital (MO) method with Harris approximation, structures of substituted fullerenes C58B2, C58N2 and C58BN are almost the same as that of 0, and the self-consistently calculated binding energies of C58B2 and C58BN are similar to that of C60, while that of C58N2 is much smaller. The energy gaps between the highest-occupied MO and the lowest-unoccupied MO depend on the positions of substituted atoms, being 0.49-0.54 (C58B2), 0.23-0.28 (C58N2) and 0.10-0.86 eV (C58BN).