Quino[2,3-b]acridine-7,14(5H,12H)-dione (C20H12N2O2) - #1623

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 0.722 eV
LUMO+2 A2 0 0.265 eV
LUMO+1 A2 0 -0.391 eV
LUMO ● B1 0 -1.081 eV
HOMO ● B1 2 -7.384 eV
HOMO-1 A2 2 -7.427 eV
HOMO-2 B2 2 -8.501 eV
HOMO-3 A1 2 -8.652 eV
HOMO-4 A2 2 -8.810 eV
HOMO-5 B1 2 -8.854 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27998.77

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:08:25

Legacy ID None

System

Full Name Quino[2,3-b]acridine-7,14(5H,12H)-dione

Short Name QA

Formula C20H12N2O2

Mass 312.3 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
1623 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM