All electronic structure calculations were performed using the QCHEM software package 54 using linear response time-dependent density functional theory (LR-TD-DFT) and the ωB97XD hybrid exchange-correlation functional with the 6-311+G* basis set. The geometries of the PhNO 2 -Br + intermediate with various substitution positions are optimized in its electronic ground states. For cavity polarization ê along a particular direction with (θ, ϕ) angles, the μ • ê term in Eq. 2 is evaluated as follows