2,7-Dibromo-9H-carbazole (C12H7Br2N) - excitons of #1264

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 A1 0.030 4.500 eV
▸ S2 B2 0.509 4.698 eV
▸ S3 B2 0.082 5.499 eV
▸ S4 A2 0.000 5.655 eV
▸ S5 B1 0.000 5.714 eV
▸ S6 A1 0.098 5.757 eV
▸ S7 B2 1.788 5.998 eV
▸ S8 B1 0.000 6.148 eV
▸ S9 A2 0.000 6.252 eV
▸ S10 A1 0.042 6.259 eV
▸ S11 B1 0.000 6.388 eV
▸ S12 A1 0.131 6.702 eV
▸ S13 B2 0.027 6.739 eV
▸ S14 B2 0.570 6.753 eV
▸ S15 A2 0.000 6.774 eV
▸ S16 B1 0.001 6.792 eV
▸ S17 A2 0.000 6.813 eV
▸ S18 A1 0.019 6.818 eV
▸ S19 B2 0.009 6.871 eV
▸ S20 A1 0.003 6.874 eV
▸ S21 B2 0.076 7.207 eV
▸ S22 A2 0.000 7.360 eV
▸ S23 B1 0.001 7.426 eV
▸ S24 B2 0.001 7.437 eV
▸ S25 A1 0.137 7.559 eV
▸ S26 B1 0.000 7.620 eV
▸ S27 A2 0.000 7.656 eV
▸ S28 A1 0.000 7.687 eV
▸ S29 B1 0.005 7.738 eV
▸ S30 A2 0.000 7.781 eV
▸ S31 B1 0.000 7.786 eV
▸ S32 A2 0.000 7.788 eV
▸ S33 B2 0.201 7.852 eV
▸ S34 A2 0.000 7.854 eV
▸ S35 B1 0.004 7.916 eV
▸ S36 B1 0.005 7.937 eV
▸ S37 A2 0.000 8.026 eV
▸ S38 A1 0.171 8.044 eV
▸ S39 A1 0.038 8.119 eV
▸ S40 A2 0.000 8.129 eV
▸ S41 A2 0.000 8.146 eV
▸ S42 B1 0.001 8.216 eV
▸ S43 B1 0.003 8.278 eV
▸ S44 B2 0.051 8.367 eV
▸ S45 A2 0.000 8.387 eV
▸ S46 A2 0.000 8.444 eV
▸ S47 A2 0.000 8.458 eV
▸ S48 B1 0.003 8.506 eV
▸ S49 B1 0.000 8.550 eV
▸ S50 B1 0.002 8.624 eV
▸ S51 B2 0.073 8.664 eV
▸ S52 A2 0.000 8.667 eV
▸ S53 B1 0.000 8.723 eV
▸ S54 B1 0.000 8.758 eV
▸ S55 A1 0.386 8.759 eV
▸ S56 A2 0.000 8.766 eV
▸ S57 B1 0.002 8.841 eV
▸ S58 A2 0.000 8.858 eV
▸ S59 B1 0.011 8.924 eV
▸ S60 A2 0.000 8.978 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -154136.17

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 21:48:30

Added 2026-09-10 19:49:41

Legacy ID None

System

Full Name 2,7-Dibromo-9H-carbazole

Short Name 2,7-dibromocarbazole

PubChem CID 11151503

Formula C12H7Br2N

Mass 325.0 u

Point Group C2v

Orientation yz

Aliases 9H-Carbazole, 2,7-dibromo-

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
1264 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM