Atoms carry the effective electric charge

Obtained with potential derived charges procedure in the program NWChem 6.1.

• Basis set - aug-cc-pVDZ
• DFT - PBE0
• COSMO dielectrics - 78.4

input example:

charge 0

geometry    
 O      0.00000000000000   0.00000000000000   0.11546900000000  
 H     -0.81650002000000   0.00000000000000  -0.46187610000000  
 H      0.81650002000000   0.00000000000000  -0.46187610000000 
end 

basis spherical
 * library aug-cc-pvdz
end 

dft 
 cgmin 
 xc pbe0
end 

cosmo 
 dielec 78.4
end 

esp 
 recalculate 
 probe   0.07
 range   0.3
 factor  1
 spacing 0.02
end 

property 
 dipole 
end 

task DFT property
task esp