10H-acridin-9-one (C13H9NO) - #1557

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1 0 1.492 eV
LUMO+2 A2 0 0.847 eV
LUMO+1 A2 0 0.400 eV
LUMO ● B1 0 -0.714 eV
HOMO ● B1 2 -7.234 eV
HOMO-1 B2 2 -8.509 eV
HOMO-2 A2 2 -8.696 eV
HOMO-3 B1 2 -8.791 eV
HOMO-4 A2 2 -8.979 eV
HOMO-5 B1 2 -11.117 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -17153.24

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:54:29

Legacy ID None

System

Full Name 10H-acridin-9-one

Short Name acridone

Formula C13H9NO

Mass 195.2 u

Point Group C2v

Orientation yz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1557 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM