Chem3D 8.0 Manual - CambridgeSoft

The MM2 server provides the following propertycalculations:PropertyDescriptionPropertyBending Energy(kcal/mol)Charge-Charge Energy(kcal/mol)Charge-Dipole Energy(kcal/mol)Dipole Moment(Debye)Dipole-Dipole Energy(kcal/mol)DescriptionThe sum of theangle-bending terms ofthe force-field equation.The sum of theelectrostatic energyrepresenting thepairwise interaction ofcharged atoms.The sum of theelectrostatic energyterms resulting frominteraction of a dipoleand charged species.Molecular dipolemoment.The sum of theelectrostatic energyterms resulting frominteraction of twodipoles.Torsion Energy(kcal/mol)The sum of the dihedralbond rotational energyterm of the force-fieldequation.Total Energy (kcal/mol) The sum of all terms thethe force-field equation.van der Waals Energy(kcal/mol)MOPAC ServerThe MOPAC server calculates property predictionsbased on semi-empirical computational methods.For more information, see ‘Chapter 9: ComputationConcepts” and “Chapter 11: MOPACComputations.”The MOPAC server provides the following propertycalculations:PropertyThe sum of pairwise vander Waals interactionenergy terms for atomsseparated by exactly 3chemical bonds.DescriptionNon-1,4 van der WaalsEnergy (kcal/mol)The sum of pairwise vander Waals interactionenergy terms for atomsseparated by more than 3chemical bonds.Alpha CoefficientsBeta CoefficientsFirst order polarizabilitycoefficients.Second order polarizabilitycoefficients.Stretch-Bend Energy(kcal/mol)The sum of the stretchbendcoupling terms ofthe force-field equation.Dipole (Debye)Electronic Energy(298 K) (eV at 0 oCelsius)Molecular dipole moment.The total electronic energy.Chem3D 8 Chapter 14: SAR Descriptors • 191MOPAC Server