2,9-Dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (C22H16N2O2) - #1546

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 Au 0 0.891 eV
LUMO+2 Au 0 0.263 eV
LUMO+1 Bg 0 -0.134 eV
LUMO ● Au 0 -1.346 eV
HOMO ● Bg 2 -6.674 eV
HOMO-1 Au 2 -7.687 eV
HOMO-2 Bg 2 -8.598 eV
HOMO-3 Bu 2 -8.630 eV
HOMO-4 Ag 2 -8.687 eV
HOMO-5 Au 2 -8.805 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30137.96

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 00:29:45

Added 2026-09-10 20:51:34

Legacy ID None

System

Full Name 2,9-Dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione

Short Name 2,9-Dimethylquinacridone

PubChem CID 70423

Formula C22H16N2O2

Mass 340.4 u

Point Group C2h

Orientation xy

Aliases 2,9-Dimethylquinolino[2,3-b]-acridine-7,14(5H,12H)-dione
2,9-Dimethylquinolino[2,3-b]acridine-7,14(5H,12H)-dione
5,12-dihydro-2,9-dimethylquino[2,3-b]acridine-7,14-dione
DIHYDRO-2,9-DIMETHYLQUINO(2,3-B)ACRIDINE-7,14-DIONE, 5,12-
KF Red 1
PV Fast Pink E
Quino(2,3-b)acridin-7,14-dione, 5,12-dihydro-2,9-dimethyl-
Quino(2,3-b)acridine-7,14-dione, 5,12-dihydro-2,9-dimethyl-
Quino[2,3-b]acridin-7,14-dione, 5,12-dihydro-2,9-dimethyl-
Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-2,9-dimethyl-

Geometry

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Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1546 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

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Transition Matrix

ENERGY SPECTRUM