3,6-Dibromo-9-triphenylen-2-ylcarbazole (C30H17Br2N) - #2103

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 -0.286 eV
LUMO+2 A 0 -0.385 eV
LUMO+1 A 0 -0.488 eV
LUMO ● A 0 -0.517 eV
HOMO ● A 2 -7.114 eV
HOMO-1 A 2 -7.713 eV
HOMO-2 A 2 -7.799 eV
HOMO-3 A 2 -7.885 eV
HOMO-4 A 2 -8.474 eV
HOMO-5 A 2 -8.605 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -172963.25

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 22:42:22

Added 2026-09-15 07:29:02

Legacy ID None

System

Full Name 3,6-Dibromo-9-triphenylen-2-ylcarbazole

Short Name 3,6-dibromo-9-triphenylen-2-ylcarbazole

Formula C30H17Br2N

Mass 551.3 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

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Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2103 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

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Serving Binaries

Transition Matrix

ENERGY SPECTRUM