PyORCA.orca_output reference

ElectronicSpectrum

class pyorca.orca_output.single_point.electronic_spectrum.ElectronicSpectrum(energies: List[float], wavelengths: List[float], intensities: List[float])

Calculated energies and intensities for electronic transitions

energies: List[float]: Excited state energies in cm^-1

intensities: List[float]: The fosc values for transitions from ground states

parse() → ElectronicSpectrum | None: Finds and parses electronic transition data

wavelengths: List[float]: Transition wavelengths from ground state in nm

GeometryOptimization

class pyorca.orca_output.geometry_optimization.geometry_optimization.GeometryOptimization(atoms: List[str], initial_coordinates: List[List[float]], dipole_moment: float, rotational_constants: List[float], normal_modes: NormalModes | None, thermochemistry: List[Thermochemistry], nmr: Nmr | None, cycles: List[OptimizationCycle], final_single_point: SinglePointCalculation, converged: bool, final_energy: float, final_coordinates: List[List[float]])

Information about geometry optimization cycles and final evaluation.

atoms: List[str]: Atom symbols like H or C, the order is identical for entire calculation

converged: bool: Whether the optimization reached stationary point

cycles: List[OptimizationCycle]: Individual Optimization cycles

dipole_moment: float: Dipole moment in Debye

final_coordinates: List[List[float]]: Final cartesian coordinates in Angstroem, coordinates[atom_idx][axis]

final_energy: float: Final energy in kJ/mol

final_single_point: SinglePointCalculation: Final evaluation at the stationary point

find_and_parse() → OrcaProperty: Finds and parses part of the ORCA output text containing information from Orca Property Calculation

initial_coordinates: List[List[float]]: Cartesian coordinates of the initial structure in Angstroem, coordinates[atom_idx][axis]

nmr: Nmr | None: NMR shifts and coupling constants, if calculated

normal_modes: NormalModes | None: Normal modes and IR intensities, if calculated

parse() → GeometryOptimization: Parses part of ORCA output text containing information about geometry optimization

rotational_constants: List[float]: Rotational constants in cm^-1

thermochemistry: List[Thermochemistry]: Thermodynamical energies at individiual temperatures

NebSettings

class pyorca.orca_output.nudged_elastic_bands.settings.NebSettings(n_images: int, n_opt_images: int, optimize_endpoints: bool)

Contains information about NEB settings

n_images: int: Number of images

n_opt_images: int: Number of optimized images

optimize_endpoints: bool: Optimize end points before NEB calculation

parse() → NebSettings: Finds and parses NEB settings summary

Nmr

class pyorca.orca_output.orca_property.nmr.Nmr(shifts: List[NmrShift], coupling_constants: List[List[float | None]] | None)

Calculated NMR data, such as shifts and coupling constants.

Note that shifts must be adjusted as: s(reported) = s(reference) - s(sample)

calibrate_shifts(standards: Dict[str, float])

Adjusts the NMR shifts according to s(reported) = s(standard) - s(calculated)

The standards parameter should map [atom symbol] -> [shift of standard]

coupling_constants: List[List[float | None]] | None: Isotropic coupling constants in Hz, None if wasn’t calculated for given interaction

parse() → Nmr | None: Parses NMR data from Orca Property Calculation text. The total number of atoms must be provided

shifts: List[NmrShift]: Individual isotropic shielding constants

NmrShift

class pyorca.orca_output.orca_property.nmr.NmrShift(atom: str, atom_idx: int, shift: float)

Isotropic NMR shielding constant of single nucleus

atom: str: Atom symbol, such as H or C

atom_idx: int: Index of the given nucleus

shift: float: Isotropic shielding constant

NormalModes

class pyorca.orca_output.orca_property.normal_modes.NormalModes(normal_modes: List[float], ir_frequencies: List[float], ir_extinction: List[float], imaginary: int)

Contains data from harmonic vibrational modes

imaginary: int: Count of imaginary vibrational modes - normal modes with negative energies

ir_extinction: List[float]: Extinction coefficients of vibrational modes

ir_frequencies: List[float]: Frequencies of vibrational modes

normal_modes: List[float]: Frequencies of normal modes in cm^-1

parse() → NormalModes | None: Finds and parses vibrational data, or None if vibrational data is not present

NudgedElasticBands

class pyorca.orca_output.nudged_elastic_bands.nudged_elastic_bands.NudgedElasticBands(atoms: List[str], initial_coordinates: List[List[float]], dipole_moment: float, rotational_constants: List[float], normal_modes: NormalModes | None, thermochemistry: List[Thermochemistry], nmr: Nmr | None, converged: bool, settings: NebSettings, reactant_optimization: GeometryOptimization | None, product_optimization: GeometryOptimization | None, ts_optimization: GeometryOptimization, image_distances: List[float], image_energies: List[float])

Results from nudged elastic bands calculation

atoms: List[str]: Atom symbols like H or C, the order is identical for entire calculation

converged: bool: Whether the NEB calculation converged

dipole_moment: float: Dipole moment in Debye

find_and_parse() → OrcaProperty: Finds and parses part of the ORCA output text containing information from Orca Property Calculation

image_distances: List[float]: RMSD (root mean squared distance) of images from reactant in Angstroem

image_energies: List[float]: Energies of the individual images in kJ/mol

initial_coordinates: List[List[float]]: Cartesian coordinates of the initial structure in Angstroem, coordinates[atom_idx][axis]

nmr: Nmr | None: NMR shifts and coupling constants, if calculated

normal_modes: NormalModes | None: Normal modes and IR intensities, if calculated

parse() → NudgedElasticBands: Parses the Nudged Elastic Bands data from ORCA output text

product_optimization: GeometryOptimization | None: Geometry optimization of the product structure, if calculated

reactant_optimization: GeometryOptimization | None: Geometry optimization of the reactant structure, if calculated

rotational_constants: List[float]: Rotational constants in cm^-1

settings: NebSettings: Settings for the NEB calculation

thermochemistry: List[Thermochemistry]: Thermodynamical energies at individiual temperatures

ts_optimization: GeometryOptimization: Geometry optimization of the transition state structure

OptimizationCycle

class pyorca.orca_output.geometry_optimization.optimization_cycle.OptimizationCycle(energy: float, coordinates: List[List[float]], population_analysis: PopulationAnalysis)

Information about individual geometry optimization cycle.

coordinates: List[List[float]]: Cartesian coordinates in Angstroem, coordinates[atom_idx][axis]

energy: float: Single point electronic energy in this cycle in kJ/mol

parse() → OptimizationCycle: Parses information from text extracted from output file

population_analysis: PopulationAnalysis: Bond orders and atomic charges

OrcaOutput

class pyorca.OrcaOutput(input_filename: str, input_text: str, terminated_normally: bool, duration: datetime | None, calculations: List[SinglePointCalculation | GeometryOptimization | RelaxedScan | NudgedElasticBands])

Summary of ORCA output file

calculations: List[SinglePointCalculation | GeometryOptimization | RelaxedScan | NudgedElasticBands]: Summary of all calculations from the output file

duration: datetime | None: The duration of the program execution, may not be available if ORCA terminates with an error

input_filename: str: File name of the input file

input_text: str: The input text

parse() → OrcaOutput: Parses text from ORCA output file

parse_file() → OrcaOutput: Parses ORCA output file

terminated_normally: bool: Whether the program terminated normally

OrcaProperty

class pyorca.orca_output.orca_property.orca_property.OrcaProperty(atoms: List[str], initial_coordinates: List[List[float]], dipole_moment: float, rotational_constants: List[float], normal_modes: NormalModes | None, thermochemistry: List[Thermochemistry], nmr: Nmr | None)

Results of Orca Property Calculation

atoms: List[str]: Atom symbols like H or C, the order is identical for entire calculation

dipole_moment: float: Dipole moment in Debye

find_and_parse() → OrcaProperty: Finds and parses part of the ORCA output text containing information from Orca Property Calculation

initial_coordinates: List[List[float]]: Cartesian coordinates of the initial structure in Angstroem, coordinates[atom_idx][axis]

nmr: Nmr | None: NMR shifts and coupling constants, if calculated

normal_modes: NormalModes | None: Normal modes and IR intensities, if calculated

rotational_constants: List[float]: Rotational constants in cm^-1

thermochemistry: List[Thermochemistry]: Thermodynamical energies at individiual temperatures

PopulationAnalysis

class pyorca.orca_output.single_point.population_analysis.PopulationAnalysis(charges_mulliken: List[float], charges_loewdin: List[float], bond_orders: List[BondOrder])

Electronic population analysis information

bond_orders: List[BondOrder]: Reported Mayer bond orders

charges_loewdin: List[float]: Loewdin atomic charges

charges_mulliken: List[float]: Mulliken atomic charges

parse() → PopulationAnalysis: Finds and parses population analysis data

RelaxedScan

class pyorca.orca_output.relaxed_scan.relaxed_scan.RelaxedScan(steps: List[GeometryOptimization])

Results from relaxed surface scan calculation

parse() → RelaxedScan: Parses the relaxed surface scan data from the text from ORCA output file

steps: List[GeometryOptimization]: Results from individual constrained optimizations

SinglePointCalculation

class pyorca.orca_output.single_point.single_point.SinglePointCalculation(atoms: List[str], initial_coordinates: List[List[float]], dipole_moment: float, rotational_constants: List[float], normal_modes: NormalModes | None, thermochemistry: List[Thermochemistry], nmr: Nmr | None, population_analysis: PopulationAnalysis, electronic_spectrum: ElectronicSpectrum | None, energy: float)

Results of single point calculation

atoms: List[str]: Atom symbols like H or C, the order is identical for entire calculation

dipole_moment: float: Dipole moment in Debye

electronic_spectrum: ElectronicSpectrum | None: UV-VIS transition energies and intensities, if calculated

energy: float: Final single point energy

find_and_parse() → OrcaProperty: Finds and parses part of the ORCA output text containing information from Orca Property Calculation

initial_coordinates: List[List[float]]: Cartesian coordinates of the initial structure in Angstroem, coordinates[atom_idx][axis]

nmr: Nmr | None: NMR shifts and coupling constants, if calculated

normal_modes: NormalModes | None: Normal modes and IR intensities, if calculated

parse() → SinglePointCalculation: Parses part of ORCA output text containing information about geometry optimization

population_analysis: PopulationAnalysis: Atomic charges and bond orders

rotational_constants: List[float]: Rotational constants in cm^-1

thermochemistry: List[Thermochemistry]: Thermodynamical energies at individiual temperatures

Thermochemistry

class pyorca.orca_output.orca_property.thermochemistry.Thermochemistry(temperature: float, single_point_energy: float, zpe: float, inner_energy: float, enthalpy: float, entropy: float, gibbs_energy: float)

Results of thermochemistry calculations at single temperature.

All energies are in kJ/mol, entropy is in J/mol/K.

enthalpy: float: Enthalpy H

entropy: float: Entropy S

gibbs_energy: float: Gibb’s energy G

inner_energy: float: Inner energy U

parse() → Thermochemistry: “Takes in text with single segment of thermodynamic data and parses it

single_point_energy: float: Electronic single point energy

temperature: float: Temperature in Kelvin

zpe: float: Zero point energy - vibrational correction to electronic energy