9-Methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole (C18H16N2O) - #1548

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 1.576 eV
LUMO+2 A 0 1.309 eV
LUMO+1 A 0 0.419 eV
LUMO ● A 0 -0.518 eV
HOMO ● A 2 -6.527 eV
HOMO-1 A 2 -7.459 eV
HOMO-2 A 2 -7.913 eV
HOMO-3 A 2 -8.504 eV
HOMO-4 A 2 -9.036 eV
HOMO-5 A 2 -9.611 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23941.54

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:52:11

Legacy ID None

System

Full Name 9-Methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole

Short Name CID72512

Formula C18H16N2O

Mass 276.3 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
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Handedness

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k-Path

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Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1548 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM