ORCA + Multiwfn Automation Workflow

This software automates a workflow for molecular electronic structure calculations using ORCA, with support for organic and organometallic compounds.

It can:

1. Input a molecular coordinate file (.xyz) or a SMILES string
2. Use ORCA to optimize geometry and generate wavefunction (.gbw) files
3. Perform single-point calculations for neutral, cationic, and anionic states
4. Convert ORCA .gbw files to .wfn files
5. Parse HOMO, LUMO, and orbital energies automatically
6. Generate practical hazard estimates and chemical descriptors (SMILES, molecular weight, TPSA, XLogP)

With this workflow, users can:

• Quickly obtain optimized structures and wavefunctions
• Examine HOMO/LUMO energies without manually parsing ORCA output
• Generate WFN files for further analysis in programs like Multiwfn (optional)

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Dependencies

• Python 3.10+
  • Requires standard scientific Python libraries (RDKit, PubChemPy, typer, rich)
• ORCA
  • Download via the official ORCA forum
  • Academic users must register and accept the ORCA license
  • Commercial use requires a commercial ORCA license
  • Note: This repository does not include the ORCA executable

⚠️ Optional: If you wish to analyze WFN files for Fukui functions or other electronic properties, you can use Multiwfn separately, but it is not required for the core workflow.

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Usage Notes

• Ensure ORCA is installed and accessible from your system PATH
• Run "python typerint.py"
• Usage options will be shown
• You can provide either:
  • A .xyz coordinate file, or
  • A SMILES string (the program will generate the XYZ file automatically)
• The workflow produces:
  • Optimized XYZ structures
  • Single-point calculation GBW files for neutral, +1, and -1 charge states
  • Converted WFN files (N.wfn, N+1.wfn, N-1.wfn)
  • Orbital energies and HOMO/LUMO information
  • Estimated practical hazards for lab handling

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Citation

If you publish results obtained using this workflow, please cite ORCA:

• F. Neese, WIREs Comput. Mol. Sci. 8, e1327 (2018)

Optional: If Multiwfn is used for post-processing:

• Tian Lu & Feiwu Chen, J. Comput. Chem. 33, 580–592 (2012)