6,13-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (C20H10Cl2N2O2) - #1960

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 Au 0 0.553 eV
LUMO+2 Au 0 -0.113 eV
LUMO+1 Bg 0 -0.333 eV
LUMO ● Au 0 -1.663 eV
HOMO ● Bg 2 -6.906 eV
HOMO-1 Au 2 -8.088 eV
HOMO-2 Ag 2 -8.605 eV
HOMO-3 Bu 2 -8.782 eV
HOMO-4 Bg 2 -8.847 eV
HOMO-5 Bg 2 -8.955 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -53012.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:21:09

Legacy ID None

System

Full Name 6,13-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione

Short Name CID56842367

Formula C20H10Cl2N2O2

Mass 381.2 u

Point Group C2h

Orientation xy

Geometry

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1960 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM