Constitutional
Topological
Geometrical
Electrostatic
CPSA
Quantum-chemical
MO-related
Thermodynamic
 

Electrostatic Descriptors

Gasteiger-Marsili empirical atomic partial charges

Zefirov's empirical atomic partial charges

Mulliken atomic partial charges

Minimum (most negative) and maximum (most positive) atomic partial charges

Polarity parameters

Dipole moment

Molecular polarizability,

Molecular hyperpolarizability,

Average ionization energy

Minimum electrostatic potential at the molecular surface

Maximum electrostatic potential at the molecular surface

Local polarity of molecule

Total variance of the surface electrostatic potential

Electrostatic balance parameter

 

 
   
 
   
University of Florida 2001.
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