1-[(7-Oxobenzo[a]phenalen-3-yl)amino]anthracene-9,10-dione (C31H17NO3) - #1979

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 A 0 -0.004 eV
LUMO+2 A 0 -0.610 eV
LUMO+1 A 0 -1.398 eV
LUMO ● A 0 -1.864 eV
HOMO ● A 2 -6.964 eV
HOMO-1 A 2 -8.022 eV
HOMO-2 A 2 -8.519 eV
HOMO-3 A 2 -8.660 eV
HOMO-4 A 2 -8.672 eV
HOMO-5 A 2 -8.726 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40042.25

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 14:55:28

Added 2026-09-14 08:29:56

Legacy ID None

System

Full Name 1-[(7-Oxobenzo[a]phenalen-3-yl)amino]anthracene-9,10-dione

Short Name CID66496

PubChem CID 66496

Formula C31H17NO3

Mass 451.5 u

Point Group C1

Orientation xy

Aliases 1((7-Oxo-7H-benz[de]anthracene-3-yl)amino)anthraquinone
1-((7-Oxo-7H-benz[de]anthracen-3-yl)amino)-9,10-anthracenedione
1-((7-oxo-7H-benzo[de]anthracen-3-yl)amino)anthra-9,10-quinone
1-[(7-Oxo-7H-benz[de]anthracen-3-yl)amino]-9,10-anthracenedione
1-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]anthracene-9,10-dione
1[(7-Oxo-7H-benz[de]anthracene-3-yl)amino]anthraquinone
9,10-Anthracenedione, 1-[(7-oxo-7H-benz[de]anthracen-3-yl)amino]-
Anthraquinone, 1-((7-oxo-7H-benz(de)anthracen-3-yl)amino)-
Anthraquinone, 1-((7-oxo-7H-benz[de]anthracen-3-yl)amino)-
Anthraquinone, 1-[(7-oxo-7H-benz[de]anthracen-3-yl)amino]-

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

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Real Space

Spectrum

Broadening
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1979 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Output File

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Transition Matrix

ENERGY SPECTRUM