2-Methylanthracene-9,10-dione (C15H10O2) - #1228

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 0.701 eV
LUMO+2 A 0 0.391 eV
LUMO+1 A 0 -0.648 eV
LUMO ● A 0 -1.788 eV
HOMO ● A 2 -8.692 eV
HOMO-1 A 2 -8.916 eV
HOMO-2 A 2 -8.956 eV
HOMO-3 A 2 -9.022 eV
HOMO-4 A 2 -9.186 eV
HOMO-5 A 2 -9.375 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -19800.36

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 09:56:33

Added 2026-09-10 19:42:23

Legacy ID None

System

Full Name 2-Methylanthracene-9,10-dione

Short Name 2-methylanthraquinone

PubChem CID 6773

Formula C15H10O2

Mass 222.2 u

Point Group C1

Orientation xy

Aliases 2-Methyl anthraquinone
9,10-Anthracenedione, 2-methyl-
Anthraquinone, 2-methyl-
METHYLANTHRAQUINONE, 2-
Techtoquinone
Tectochinon
Tectoquinone

Geometry

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Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1228 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM