OrcaQuest Lab V2.2.3: An Integrated Graphical Platform for ORCA-Based Computational Chemistry, Molecular Analysis, Visualization, and Surface Studies

Abstract

OrcaQuest Lab (OQL) V2.2.3 is an updated integrated graphical computational-chemistry environment developed around the ORCA quantum-chemistry package. It connects molecular preparation, ORCA input generation and job execution, output parsing, molecular-property analysis, visualization, and chemical interpretation within a unified workflow. The interface aims to reduce avoidable technical barriers and repetitive file handling without obscuring the scientific content of the underlying calculations. ORCA remains the electronic-structure engine that performs the quantum-chemical calculations and must be installed separately on a computer used for calculation. OQL provides the graphical, workflow, parsing, visualization, and interpretative layer surrounding ORCA. Evolution from Previous OQL V2.2.x Releases Version 2.2.3 should be regarded as a consolidated revision of the preceding OQL V2.2.x development series rather than as an unrelated new program. The earlier V2.2 releases established the integrated ORCA-centered molecular workflow, while successive revisions expanded descriptor analysis, improved calculation control and visualization, added specialized computational modules, and reorganized the educational content. V2.2.3 brings these developments together in a clearer architecture and repository description. A major revision separates fundamental concept-demonstration laboratories from the main computational/research program. Introductory interactive laboratories are now distributed independently as QuantumChemistry_Teaching Lab V1.0 (QCTLab). This change keeps OQL V2.2.3 focused on workflows that perform, parse, or interpret actual ORCA calculations. The Vibrational Symmetry/IR–Raman Interpretation tool remains in OQL V2.2.3 because molecular symmetry and selection-rule analysis are directly connected with the interpretation of calculated vibrational spectra. The V2.2.x revisions also expanded the molecular-property and reactivity analysis. We developed Conceptual-DFT processing to organize neutral, N−1 (cation; Ionization), and N+1 (anion; Electron Affinity) calculations and derive global and local reactivity descriptors. The resulting workflow includes charge information and Fukui-function analysis and is intended to reduce manual transfer of values between separate calculations. We also organized solvent-related molecular descriptors into a more systematic workflow for comparative molecular analysis. Potential-energy and coordinate-scanning functions were revised to support more systematic exploration of structural and intermolecular coordinates, with graphical presentation of calculated energy changes. These tools complement geometry optimization by allowing explicit examination of a selected coordinate or interaction distance, rather than relying only on a final optimized structure. A substantial addition to the later V2.2.x development is the Adsorption & Surfaces environment. It introduces finite surface-cluster workflows for surface, adsorbate, and combined surface–adsorbate systems; adsorbate placement and orientation; adsorption-energy evaluation; rigid distance scans; and numerical charge-transfer assessment from population analyses such as Hirshfeld charges. This module is retained in the main OQL platform because it executes and analyzes a genuine computational-chemistry workflow, extending OQL from isolated molecules toward exploratory surface chemistry and adsorption studies. Across the revised versions, the interface and output-analysis panels were also refined to make calculated electronic, spectroscopic, thermochemical, and structural information easier to find and interpret. These revisions reinforce the central design principle of OQL: the calculation should remain clearly identifiable as an ORCA calculation, while the surrounding workflow reduces routine technical handling and presents the results in chemically interpretable graphical and numerical forms. Integrated Computational Capabilities Molecular preparation and manipulation connect directly to the computational setup, allowing structures to be built, inspected, modified, and transferred into ORCA-oriented workflows. Users can then prepare geometry optimizations and electronic-structure calculations through graphical controls while retaining ORCA input concepts and terminology. Electronic-structure visualization includes molecular-orbital and electrostatic-potential analyses, supporting interpretation of orbital distributions, frontier orbitals, charge distributions, and chemically relevant molecular-surface regions. Spectroscopic workflows link calculated vibrational and electronically excited-state information to graphical interpretation, including IR/Raman and electronic-absorption analyses. Thermochemical results and other molecular properties are extracted from ORCA output and organized for direct inspection. Descriptor-oriented workflows provide molecular electronic descriptors, conceptual-DFT quantities, atomic charge information, Fukui functions, and related reactivity data. Potential-energy and scanning tools enable systematic examination of selected structural or intermolecular coordinates. The Adsorption & Surfaces environment extends the same integrated approach to finite surface models and surface–adsorbate systems, including adsorption energies and numerical charge-transfer information. Distinctive Contribution of V2.2.3 The distinctive contribution of OQL V2.2.3 is not simply the ability to launch ORCA jobs. It integrates molecular preparation, calculation definition and execution, output parsing, molecular visualization, spectroscopy, thermochemistry, electronic and conceptual-DFT descriptors, coordinate scans, and surface-adsorption workflows in a single ORCA-centered graphical environment. The revised architecture more clearly distinguishes research/computational functions from fundamental teaching demonstrations, while the new descriptor and surface modules broaden the platform's scientific range. Intended Use OQL V2.2.3 is intended for postgraduate training, teaching activities requiring real quantum-chemical calculations, exploratory research, and routine ORCA-based computational workflows. It is particularly suited to users who benefit from an integrated workflow from molecular structure through calculation to graphical analysis and chemical interpretation. ORCA Dependency and References Dependency statement: ORCA is the underlying quantum-chemistry engine and is installed separately. The generic ORCA references appropriate to the current ORCA 6 generation are given below. For scientific publications, users should additionally cite the original method-specific papers recommended by ORCA for the particular methods used in a calculation. Neese, F. Software Update: The ORCA Program System—Version 6.0. WIREs Computational Molecular Science 2025, 15 (2), e70019. DOI: 10.1002/wcms.70019. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA Quantum Chemistry Program Package. The Journal of Chemical Physics 2020, 152 (22), 224108. DOI: 10.1063/5.0004608. Neese, F. Software Update: The ORCA Program System—Version 5.0. WIREs Computational Molecular Science 2022, 12 (5), e1606. DOI: 10.1002/wcms.1606. Keywords: ORCA; computational chemistry; quantum chemistry; graphical user interface; molecular visualization; electronic structure; molecular orbitals; spectroscopy; conceptual DFT; Fukui functions; adsorption; surface chemistry; molecular descriptors. potential-energy exploration, and computational surface studies. M.S.ABDELMOTTALEB@SCI.ASU.EDU.EG