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

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 A1 0.036 4.324 eV
▸ S2 B2 0.196 4.803 eV
▸ S3 B2 0.268 5.381 eV
▸ S4 A1 0.037 5.875 eV
▸ S5 B2 1.235 6.022 eV
▸ S6 B1 0.000 6.147 eV
▸ S7 A2 0.000 6.329 eV
▸ S8 A1 0.208 6.380 eV
▸ S9 B1 0.000 6.393 eV
▸ S10 B2 0.653 6.522 eV
▸ S11 B2 0.090 6.769 eV
▸ S12 A1 0.011 6.834 eV
▸ S13 A2 0.000 6.914 eV
▸ S14 B1 0.000 7.132 eV
▸ S15 A2 0.000 7.175 eV
▸ S16 A1 0.206 7.178 eV
▸ S17 B1 0.003 7.208 eV
▸ S18 A1 0.136 7.342 eV
▸ S19 A2 0.000 7.378 eV
▸ S20 B2 0.218 7.480 eV
▸ S21 A2 0.000 7.523 eV
▸ S22 B1 0.002 7.548 eV
▸ S23 B1 0.000 7.738 eV
▸ S24 A1 0.045 7.755 eV
▸ S25 B1 0.009 7.844 eV
▸ S26 A2 0.000 7.897 eV
▸ S27 B1 0.000 7.912 eV
▸ S28 A2 0.000 7.933 eV
▸ S29 B2 0.003 7.983 eV
▸ S30 A2 0.000 7.993 eV
▸ S31 B2 0.036 8.009 eV
▸ S32 A2 0.000 8.051 eV
▸ S33 B1 0.002 8.060 eV
▸ S34 A1 0.467 8.061 eV
▸ S35 A2 0.000 8.193 eV
▸ S36 B1 0.002 8.218 eV
▸ S37 A1 0.008 8.235 eV
▸ S38 B2 0.000 8.238 eV
▸ S39 A2 0.000 8.365 eV
▸ S40 A2 0.000 8.389 eV
▸ S41 A1 0.143 8.420 eV
▸ S42 B2 0.040 8.437 eV
▸ S43 A2 0.000 8.518 eV
▸ S44 B1 0.000 8.518 eV
▸ S45 B1 0.002 8.643 eV
▸ S46 A2 0.000 8.660 eV
▸ S47 A2 0.000 8.681 eV
▸ S48 B1 0.003 8.752 eV
▸ S49 A2 0.000 8.864 eV
▸ S50 B1 0.001 8.893 eV
▸ S51 A2 0.000 8.896 eV
▸ S52 B1 0.001 8.903 eV
▸ S53 A1 0.167 9.015 eV
▸ S54 B1 0.000 9.017 eV
▸ S55 B2 0.035 9.077 eV
▸ S56 B1 0.000 9.134 eV
▸ S57 A2 0.000 9.135 eV
▸ S58 B1 0.004 9.243 eV
▸ S59 A2 0.000 9.320 eV
▸ S60 A2 0.000 9.426 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

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

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

ABSORPTION SPECTRUM