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

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

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 2025-11-21 09:33:24

Added 2026-09-10 20:01:46

Legacy ID None

System

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

Short Name 3,6-dichlorocarbazole

Formula C12H7Cl2N

Mass 236.1 u

Point Group C2v

Orientation yz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

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

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM