3-Methyl-3H-indolo[6,7-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione (C21H13N3O2) - #1537

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 1.219 eV
LUMO+2 A 0 0.726 eV
LUMO+1 A 0 -0.319 eV
LUMO ● A 0 -1.261 eV
HOMO ● A 2 -6.941 eV
HOMO-1 A 2 -7.160 eV
HOMO-2 A 2 -7.866 eV
HOMO-3 A 2 -8.407 eV
HOMO-4 A 2 -8.988 eV
HOMO-5 A 2 -9.180 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30541.75

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 00:26:48

Added 2026-09-10 20:49:05

Legacy ID None

System

Full Name 3-Methyl-3H-indolo[6,7-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione

Short Name CID5330720

PubChem CID 5330720

Formula C21H13N3O2

Mass 339.4 u

Point Group C1

Orientation xy

Aliases 18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione

Geometry

Substrate

Light

Energy Mode
Polarization
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Broadening
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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1537 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM