1,11-Dichloro-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione (C20H9Cl2N3O2) - #1959

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 A1 0 0.962 eV
LUMO+2 A2 0 0.638 eV
LUMO+1 B1 0 -0.746 eV
LUMO ● A2 0 -1.274 eV
HOMO ● B1 2 -7.361 eV
HOMO-1 A2 2 -7.625 eV
HOMO-2 A2 2 -8.107 eV
HOMO-3 B1 2 -8.871 eV
HOMO-4 B1 2 -9.138 eV
HOMO-5 B2 2 -9.333 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -54487.23

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 06:10:28

Added 2026-09-14 08:20:47

Legacy ID None

System

Full Name 1,11-Dichloro-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione

Short Name Dichloroarcyriaflavin A

PubChem CID 5480817

Formula C20H9Cl2N3O2

Mass 394.2 u

Point Group C2v

Orientation yz

Aliases 1,11-dichloro-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione
5,21-dichloro-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione, 1,11-dichloro-12,13-dihydro-
dichloro-arcyriaflavin A
Rebeccamycin aglycon
rebeccamycin aglycone

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1959 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM