English: Nitrogen dioxide (NO2) highest occupied molecular orbital (HOMO). E = -0.30 a.u. (-8.61 eV)(for α spin MO 12; SOMO). Firefly 8.2.0 DFT UB3LYP 6-311+G(d) geometry (no imaginary frequencies), NBO 5.9 output and Jmol visualization. Total energy = -205.1429 a.u. (C2v point group symmetry). The bond order is between one and two (here calc. 1.78). NO2, a free radical, is generally seen as a reddish-brown gas (an atmospheric pollutant) and is an acidic oxide contributing to acid rain. It can be produced in vehicle engines or lightning/electrostatic discharges. Catalytic converters reduce such emissions.
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