TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.138 | 4.857 eV |
| ▸ | S2 | A' | 0.414 | 4.914 eV |
| ▸ | S3 | A' | 0.084 | 5.594 eV |
| ▸ | S4 | A" | 0.000 | 5.713 eV |
| ▸ | S5 | A' | 0.161 | 6.145 eV |
| ▸ | S6 | A' | 0.984 | 6.389 eV |
| ▸ | S7 | A" | 0.000 | 6.563 eV |
| ▸ | S8 | A' | 0.249 | 6.563 eV |
| ▸ | S9 | A' | 0.345 | 6.757 eV |
| ▸ | S10 | A" | 0.000 | 6.770 eV |
| ▸ | S11 | A' | 0.010 | 6.857 eV |
| ▸ | S12 | A' | 0.093 | 6.912 eV |
| ▸ | S13 | A' | 0.116 | 7.089 eV |
| ▸ | S14 | A' | 0.315 | 7.149 eV |
| ▸ | S15 | A" | 0.001 | 7.425 eV |
| ▸ | S16 | A" | 0.003 | 7.527 eV |
| ▸ | S17 | A' | 0.113 | 7.537 eV |
| ▸ | S18 | A" | 0.002 | 7.579 eV |
| ▸ | S19 | A' | 0.004 | 7.592 eV |
| ▸ | S20 | A" | 0.002 | 7.658 eV |
| ▸ | S21 | A" | 0.001 | 7.690 eV |
| ▸ | S22 | A' | 0.191 | 7.721 eV |
| ▸ | S23 | A" | 0.000 | 7.842 eV |
| ▸ | S24 | A" | 0.000 | 7.875 eV |
| ▸ | S25 | A' | 0.013 | 7.926 eV |
| ▸ | S26 | A" | 0.002 | 8.051 eV |
| ▸ | S27 | A" | 0.003 | 8.134 eV |
| ▸ | S28 | A" | 0.004 | 8.160 eV |
| ▸ | S29 | A' | 0.005 | 8.254 eV |
| ▸ | S30 | A" | 0.002 | 8.300 eV |
| ▸ | S31 | A" | 0.003 | 8.309 eV |
| ▸ | S32 | A" | 0.005 | 8.351 eV |
| ▸ | S33 | A' | 0.287 | 8.407 eV |
| ▸ | S34 | A" | 0.001 | 8.442 eV |
| ▸ | S35 | A" | 0.001 | 8.454 eV |
| ▸ | S36 | A" | 0.001 | 8.533 eV |
| ▸ | S37 | A" | 0.000 | 8.561 eV |
| ▸ | S38 | A" | 0.000 | 8.604 eV |
| ▸ | S39 | A" | 0.001 | 8.753 eV |
| ▸ | S40 | A' | 0.267 | 8.759 eV |
| ▸ | S41 | A" | 0.002 | 8.820 eV |
| ▸ | S42 | A' | 0.396 | 8.891 eV |
| ▸ | S43 | A" | 0.002 | 8.931 eV |
| ▸ | S44 | A' | 0.048 | 8.992 eV |
| ▸ | S45 | A" | 0.001 | 9.044 eV |
| ▸ | S46 | A" | 0.001 | 9.068 eV |
| ▸ | S47 | A" | 0.003 | 9.103 eV |
| ▸ | S48 | A" | 0.000 | 9.121 eV |
| ▸ | S49 | A" | 0.000 | 9.178 eV |
| ▸ | S50 | A" | 0.000 | 9.199 eV |
| ▸ | S51 | A" | 0.001 | 9.214 eV |
| ▸ | S52 | A" | 0.000 | 9.241 eV |
| ▸ | S53 | A" | 0.002 | 9.346 eV |
| ▸ | S54 | A" | 0.000 | 9.398 eV |
| ▸ | S55 | A' | 0.255 | 9.410 eV |
| ▸ | S56 | A" | 0.008 | 9.506 eV |
| ▸ | S57 | A" | 0.000 | 9.539 eV |
| ▸ | S58 | A' | 0.007 | 9.576 eV |
| ▸ | S59 | A" | 0.000 | 9.582 eV |
| ▸ | S60 | A" | 0.000 | 9.616 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -84642.75
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:27:37
Added 2026-09-10 19:53:43
Legacy ID None
System
Full Name 3-Bromodibenzofuran
Short Name 3-bromodibenzofuran
PubChem CID 296861
Formula C12H7BrO
Mass 247.1 u
Point Group Cs
Orientation xy
Aliases
3-bromodibenzo[b,d]furan
Dibenzofuran, 3-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 |
|---|---|---|---|---|---|---|---|
| 1287 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix