TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.063 | 4.756 eV |
| ▸ | S2 | A' | 0.319 | 4.996 eV |
| ▸ | S3 | A' | 0.015 | 5.607 eV |
| ▸ | S4 | A" | 0.000 | 5.710 eV |
| ▸ | S5 | A' | 0.240 | 6.165 eV |
| ▸ | S6 | A' | 1.018 | 6.265 eV |
| ▸ | S7 | A' | 0.487 | 6.559 eV |
| ▸ | S8 | A" | 0.000 | 6.617 eV |
| ▸ | S9 | A' | 0.159 | 6.687 eV |
| ▸ | S10 | A" | 0.001 | 6.864 eV |
| ▸ | S11 | A' | 0.003 | 6.868 eV |
| ▸ | S12 | A' | 0.192 | 7.016 eV |
| ▸ | S13 | A' | 0.050 | 7.064 eV |
| ▸ | S14 | A' | 0.244 | 7.236 eV |
| ▸ | S15 | A' | 0.029 | 7.308 eV |
| ▸ | S16 | A" | 0.000 | 7.373 eV |
| ▸ | S17 | A" | 0.002 | 7.541 eV |
| ▸ | S18 | A' | 0.162 | 7.543 eV |
| ▸ | S19 | A" | 0.001 | 7.578 eV |
| ▸ | S20 | A" | 0.003 | 7.598 eV |
| ▸ | S21 | A" | 0.001 | 7.641 eV |
| ▸ | S22 | A' | 0.118 | 7.764 eV |
| ▸ | S23 | A" | 0.000 | 7.831 eV |
| ▸ | S24 | A' | 0.182 | 7.990 eV |
| ▸ | S25 | A" | 0.000 | 8.037 eV |
| ▸ | S26 | A" | 0.000 | 8.075 eV |
| ▸ | S27 | A" | 0.009 | 8.090 eV |
| ▸ | S28 | A" | 0.003 | 8.141 eV |
| ▸ | S29 | A" | 0.001 | 8.203 eV |
| ▸ | S30 | A' | 0.018 | 8.235 eV |
| ▸ | S31 | A" | 0.000 | 8.313 eV |
| ▸ | S32 | A" | 0.003 | 8.324 eV |
| ▸ | S33 | A" | 0.002 | 8.331 eV |
| ▸ | S34 | A" | 0.001 | 8.385 eV |
| ▸ | S35 | A' | 0.073 | 8.412 eV |
| ▸ | S36 | A" | 0.002 | 8.478 eV |
| ▸ | S37 | A" | 0.003 | 8.510 eV |
| ▸ | S38 | A" | 0.001 | 8.569 eV |
| ▸ | S39 | A' | 0.626 | 8.696 eV |
| ▸ | S40 | A" | 0.002 | 8.758 eV |
| ▸ | S41 | A" | 0.001 | 8.812 eV |
| ▸ | S42 | A' | 0.180 | 8.938 eV |
| ▸ | S43 | A" | 0.001 | 8.971 eV |
| ▸ | S44 | A" | 0.000 | 9.005 eV |
| ▸ | S45 | A" | 0.002 | 9.037 eV |
| ▸ | S46 | A" | 0.000 | 9.044 eV |
| ▸ | S47 | A" | 0.000 | 9.073 eV |
| ▸ | S48 | A' | 0.023 | 9.100 eV |
| ▸ | S49 | A" | 0.000 | 9.146 eV |
| ▸ | S50 | A" | 0.000 | 9.190 eV |
| ▸ | S51 | A" | 0.001 | 9.226 eV |
| ▸ | S52 | A" | 0.008 | 9.358 eV |
| ▸ | S53 | A" | 0.000 | 9.368 eV |
| ▸ | S54 | A' | 0.062 | 9.386 eV |
| ▸ | S55 | A" | 0.000 | 9.393 eV |
| ▸ | S56 | A' | 0.124 | 9.415 eV |
| ▸ | S57 | A" | 0.001 | 9.438 eV |
| ▸ | S58 | A" | 0.001 | 9.490 eV |
| ▸ | S59 | A' | 0.225 | 9.625 eV |
| ▸ | S60 | A" | 0.011 | 9.637 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -84642.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:25:15
Added 2026-09-10 19:38:35
Legacy ID None
System
Full Name 2-Bromodibenzofuran
Short Name 2-bromodibenzofuran
PubChem CID 6856
Formula C12H7BrO
Mass 247.1 u
Point Group Cs
Orientation xy
Aliases
2-Bromo dibenzofuran
2-Bromodibenzo[b,d]furan
4-bromo-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
4-bromo-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 2-bromo-
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1203 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix