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Dipole moment (Dmol3) ?

Dear all, 
I did a Dmol3 calculation on a charged molecule, afterwards in Analysis Tab also did a Pop analysis, In the properties tab (Physical System) for the molecule I have DipolMoment (-2.72463, 0.00409847, -0.000506830)  , so my quiestion is What is the value of the dipole moment or how to calculate it from here ?

Thank you in advance
Felix HankeFelix Hanke
Hi, 
to calculate the dipole in DMol3, you need to run the calculation with the Electrostatics->Electrostatic Moments property turned on. The DFT dipole moment is then given by the ServerDipoleMoment property on the properties explorer, and can be visualised with Tools|Vectors->Physical Systems->ServerDipoleMoment. The units are debye, although the .outmol file also provides atomic units in the properties section. All of this is summarized in the attached screen shot. 
Best, 
Felix
CarstenCarsten (Accelrys) 
What you see is only the dipole moment of the charges of the atoms. The dipole moment which is calculated by DMol3 is the ServerDipoleMoment (in Debye) in the Properties Explorer.

The magnitude (length of the dipole vector) is the square root of the sum of the squares of the components. 

The relevant values are also printed in the *.outmol file:
Charge partitioning by Hirshfeld method: (  0.0004    1.0000)
  F     1 charge   spin                    0.2986    0.3083
  H     2 charge   spin                   -0.5557    0.1035
  F     3 charge   spin                    0.2568    0.5883
 
Dipole moment vectors (au):
                       x                y                z       
  electronic:      273.859149       -26.669279        -0.000000
  nuclear:        -275.723175        26.305401         0.000000
  net:              -1.864026        -0.363878        -0.000000
dipole magnitude:     1.89921 au        4.8274 debye

Dipole moment vectors in initial coordinates (au):
                       x                y                z       
  net:              -1.864026        -0.363878        -0.000000

 
kukurukukukuruku
Dear Prof. Felix Hanke and Prof. Carsten, thank you very much for your answers.  Kind regards,
Happy New Year 2018