How to calculate the dipole for a set of aligned compounds?

[Andrew Orry]

Q.

How to calculate the dipole for a set of aligned compounds?

A.

you can calculate dipole via the command line like this:

Vector:

Charge( a_//* )* Xyz( a_//* ) - Sum(Charge(a_//*)  )*Mean( Xyz(a_//* ) )

Absolute value:

Length( ( Charge( a_//* )* Xyz( a_//* ) - Sum(Charge(a_//*)  )*Mean( Xyz(a_//* ) )))

for the ‘current' object. If you have a set of them and they are loaded in the shell you can loop through with

for i = 1 Nof( a_. )

  set object a_$i.

# calculate and store here

endfor

If there many molecules you may want to read/calculate/delete one by one instead.

Also note that dipole is ill-defined for molecules with non-zero total charge.