Skip to content

Plugin ORCA Result Analyzer

Jump to bottom
Hiromichi Yokoyama edited this page Aug 5, 2026 · 7 revisions

Plugin: ORCA Result Analyzer

ORCA Result Analyzer is a comprehensive analyzer for ORCA output files (.out): a single hub window with one button per analysis category — SCF convergence, molecular orbitals, geometry optimization/scan trajectories, forces, atomic charges, dipole moment, vibrational frequencies, thermochemistry, TD-DFT, NMR, bond analysis, and post-HF energies — each opening its own modeless window so you can compare several at once.
Repository moleditpy_orca_result_analyzer_plugin
Version 3.13.3
Author HiroYokoyama
Supported OS Windows, macOS, Linux, WSL
Supported Python >=3.9, <3.15
Menu location .out file opener (drag-and-drop or File ▸ Import) + Extensions ▸ ORCA Result Analyzer
Extra dependencies RDKit, PyQt6, matplotlib, Pillow, scipy; nmrsim optional (J-coupling multiplet simulation in the NMR tool)

See Official Plugins for the full catalogue.

1. Overview

Drop an ORCA .out file onto MoleditPy (or open it through the Extensions menu entry and use Select File) and the hub window shows a row of category buttons: SCF Trace, MO Analysis, Optimization / Scan, Forces, Atomic Charges, Dipole Moment, Frequencies, Thermochemistry, TDDFT, NMR, plus Bond Analysis and Post-HF energy/property panels reachable from their respective sections. Every window is modeless, so you can have the IR spectrum and the optimization trajectory open side by side.

Global conveniences: drag-and-drop a .out file or a whole folder (a folder prompts a "Select from Directory" picker); keyboard shortcuts Ctrl+O (Open File), Shift+Ctrl+O (Select Directory), Ctrl+R (Reload), Ctrl+W (Close Window); tables support Ctrl+C to copy; presets, NMR reference standards, and saved peak merges all persist across sessions.

2. Analysis windows

SCF Trace

A single concatenated plot of SCF-cycle energy across the entire output file, with full Matplotlib zoom/pan/save.

MO Analysis

An orbital-energy/occupancy table with HOMO/LUMO tagging. Generates 3D cube isosurfaces (smooth shading, adjustable opacity) and lets you save/manage visualization presets (colors, isovalue, style). Warns if the .out is missing the keywords needed for cube generation (e.g. Print[P_Basis] 2). Supports S/P/D/F/G(L=4) shells.

Compare MOs (reachable from the MO table's right-click menu, or by selecting a row) shows up to 4 orbitals at once, each with its own lobe colors, isovalue, opacity, and style; defaults to HOMO/LUMO/LUMO+1/HOMO-1; generates missing cubes on demand; a Sync Iso button matches all slots to the first slot's contour level.

Optimization / Scan

An interactive energy-vs-step plot — click a point to load that step's 3D structure. Absolute/Relative energy toggle (kJ/mol, kcal/mol, eV, Eh), a log-scale option, and Play/Pause trajectory animation with adjustable FPS. Export the plot as an image, or the whole trajectory animation as a GIF.

Forces

Force vectors per optimization/scan step, with Auto Scale for vector length, step navigation (prev/next plus a slider), and a convergence readout (RMS/MAX Gradient, RMS/MAX Step) color-coded green (converged) / red (not converged). Shift+Click the Forces button for a modeless Threshold Graph with color-matched per-metric Y-axes and a metric dropdown. A full data table shows every gradient/force component and magnitude.

Atomic Charges

Mulliken, Löwdin, Hirshfeld, and NBO (if present in the file) population tables; colors the 3D atoms by the selected charge/population type.

Dipole Moment

3D vector visualization of the total dipole's magnitude and direction.

Frequencies

IR/Raman stick and Gaussian-broadened spectra with interactive peak labels, plus animated normal-mode vibration shown as vector arrows on the 3D structure.

Thermochemistry

Electronic Energy / ZPE / Enthalpy / Gibbs summary, with an optional breakdown of vibrational/rotational/translational contributions.

TDDFT

Absorption and CD spectra with Gaussian broadening (adjustable sigma) and a peak-stick overlay toggle.

NMR

A nucleus-specific (1H/13C/...) stick spectrum plotted against experimental reference standards (TMS, CDCl₃, DMSO-d6, etc.), with multiplet simulation using J-coupling/first-order multiplicity and an adjustable Lorentzian linewidth. The Custom References dialog lets you add and manage your own δ_ref/σ_ref standards. Equivalent atoms can be merged manually, with an explicit Save Merges button (a close-without-saving prompt appears if merges are unsaved). Spectrum peaks and 3D atoms stay in sync bidirectionally — select one, and the other highlights — and an optional "Show shift values" 3D label mode shows δ original → merged for merged atoms.

Bond Analysis

A Mayer bond-order matrix table and an NBO orbital list with %s/%p/%d/%f hybridization breakdown (double-click a row for the raw NBO detail), plus an E(2) second-order perturbation donor–acceptor table. Selecting a row highlights the involved atoms in 3D.

Post-HF Energies & Properties

A separate panel for reference/correlation (MP2, CCSD) / triples (CCSD(T)) energy component breakdown, spin contamination ⟨S²⟩, and dispersion-correction properties.

3. Typical workflow

  1. Run an ORCA calculation and get the .out file.
  2. Drag it onto MoleditPy (or Extensions ▸ ORCA Result Analyzer, then Select File).
  3. Open SCF Trace first to confirm the calculation actually converged.
  4. For an Opt or Scan job, open Optimization / Scan to inspect the energy profile and step through the trajectory.
  5. Open MO Analysis to visualize HOMO/LUMO cubes, or Compare MOs to view several orbitals side by side.
  6. Open Frequencies for the IR spectrum and normal-mode animation, and Thermochemistry for ΔH/ΔG.
  7. For an excited-state job, open TDDFT; for an NMR job, open NMR and merge equivalent atoms, then Save Merges.
  8. Use Atomic Charges, Dipole Moment, Bond Analysis, or the Post-HF panels as needed for whatever property the calculation reports.

4. See also

Clone this wiki locally