9-Bromo-5,11-dimethyl-6H-pyrido[4,3-b]carbazole (C17H13BrN2) - #1430

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 1.186 eV
LUMO+2 A 0 0.985 eV
LUMO+1 A 0 0.160 eV
LUMO ● A 0 -0.751 eV
HOMO ● A 2 -6.871 eV
HOMO-1 A 2 -7.788 eV
HOMO-2 A 2 -8.276 eV
HOMO-3 A 2 -8.671 eV
HOMO-4 A 2 -9.285 eV
HOMO-5 A 2 -9.613 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -90858.68

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:21:32

Legacy ID None

System

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

Short Name 9-bromoellipticine

Formula C17H13BrN2

Mass 325.2 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1430 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM