3,6-Dichloro-9H-carbazole (C12H7Cl2N) - #1332

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 1.560 eV
LUMO+2 B1 0 1.263 eV
LUMO+1 A2 0 0.679 eV
LUMO ● B1 0 -0.391 eV
HOMO ● B1 2 -7.301 eV
HOMO-1 A2 2 -7.739 eV
HOMO-2 A2 2 -8.709 eV
HOMO-3 B1 2 -9.758 eV
HOMO-4 A1 2 -10.235 eV
HOMO-5 B2 2 -10.295 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39083.13

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 10:45:55

Added 2026-09-10 20:01:46

Legacy ID None

System

Full Name 3,6-Dichloro-9H-carbazole

Short Name 3,6-dichlorocarbazole

PubChem CID 236487

Formula C12H7Cl2N

Mass 236.1 u

Point Group C2v

Orientation yz

Aliases 9H-Carbazole, 3,6-dichloro-
Carbazole, 3,6-dichloro-
Cyto2D4

Geometry

Substrate

Light

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Broadening
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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1332 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM