Theory Study on Toxicity of the Organic Phosphorus Pesticide

Abstract

Some organic phosphorus pesticides have been studied with ab initio method. Their total energies, atomic charges, dipole moments, multipole moments, molecular orbital compositions, orbital energies, etc. were obtained. The relationship between the total atomic charge of P and toxicity is basically in accordance with the experimental results.

Keywords:

• ab initio
• bond length
• charge
• organic phosphorus pesticide
• toxicity

Acknowledgments

The auther thanks Guizhou University High Performance Computational Chemistry Laboratory.