Structural distortion analysis

  • Determination of regular, irregular distorted, very distorted, and non-octahedral octahedral complexes
  • Calculation of octahedral distortion parameters
    • Mean distance: \(d_{mean}\)
    • Distance distortion: \(\zeta\)
    • Angle distortion: \(\Sigma\)
    • Torsional distortion: \(\Theta\)
  • Tilting distortion parameter: \(\Delta\)

Molecular visualizations

  • 3D modelling of complex
  • Display of eight faces of octahedron
  • Atomic orthogonal projection and projection plane
  • Twisting triangular faces
  • Molecular superposition (Overlay)

Tools and Utilities

  • Structural parameters
  • Surface area
  • Scripting Run supported
  • Relationship plot between parameters
  • Least-squares plane of selected ligand atoms
  • Jahn-Teller distortion parameters
  • Root-mean-square deviation of atomic positions (RMSD)


  • Cross-platform for both 32-bit and 64-bit systems
  • Graphical user interface (GUI)
  • Command line interface (CLI)
  • User-friendly interactive scripting code
  • User-adjustable program setting
  • Simple and flexible processes of use
  • On top of huge and complicated complexes
  • Support for several output of computational chemistry software, including Gaussian, Q-Chem, ORCA, and NWChem


  • Python-based program binding to Tkinter GUI toolkit and tested on PyCharm (Community Edition)
  • Encapsulation of data, variable, and function as Class/Object.