4,11-Dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (C22H16N2O2) - #1486

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 0.900 eV
LUMO+2 Au 0 0.197 eV
LUMO+1 Bg 0 -0.094 eV
LUMO ● Au 0 -1.360 eV
HOMO ● Bg 2 -6.760 eV
HOMO-1 Au 2 -7.808 eV
HOMO-2 Bg 2 -8.618 eV
HOMO-3 Au 2 -8.625 eV
HOMO-4 Bu 2 -8.657 eV
HOMO-5 Ag 2 -8.713 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30137.94

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:35:08

Legacy ID None

System

Full Name 4,11-Dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione

Short Name CID13750350

Formula C22H16N2O2

Mass 340.4 u

Point Group C2h

Orientation xy

Geometry

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1486 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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ENERGY SPECTRUM