The incorporation of vacancies, H atoms, and sp2 bond defects into single-crystal homoepitaxial (1OO)(2X1)-and(11 I)-oriented CVD diamond was simulated by atomic-scale kinetic Monte Carlo. Simulations were performed for substrate temperatures from 600 "C to 1200 'C with 0.4% CH, in the feed gas, and for 0.4% to 7% CH, feeds with a substrate temperature of 800 'C.The concentrations of incorporated H atoms increase with increasing substrate temperature and feed gas composition, and Spz bond trapping increases with increasing feed gas composition.Vacancy concentrations are low under all conditions. The ratio of growth rate to H atom concentration is highest around 800-900 'C, and the growth rate to Spz ratio is maximum around 1% CH~, suggesting that these conditions are ideal for economical diamond growth under the simulated conditions.