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 ?
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
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