5-Methoxy-11,12-dihydroindolo[2,3-a]carbazole-6-carbonitrile (C20H13N3O) - #1478

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 A 0 0.901 eV
LUMO+2 A 0 0.838 eV
LUMO+1 A 0 0.104 eV
LUMO ● A 0 -0.455 eV
HOMO ● A 2 -7.018 eV
HOMO-1 A 2 -7.236 eV
HOMO-2 A 2 -8.002 eV
HOMO-3 A 2 -8.743 eV
HOMO-4 A 2 -8.800 eV
HOMO-5 A 2 -9.640 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27456.05

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:32:50

Legacy ID None

System

Full Name 5-Methoxy-11,12-dihydroindolo[2,3-a]carbazole-6-carbonitrile

Short Name CID131448

Formula C20H13N3O

Mass 311.3 u

Point Group C1

Orientation xy

Geometry

Substrate

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1478 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM