TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.043 | 4.840 eV |
| ▸ | S2 | A' | 0.334 | 5.058 eV |
| ▸ | S3 | A' | 0.035 | 5.598 eV |
| ▸ | S4 | A' | 0.305 | 6.173 eV |
| ▸ | S5 | A' | 0.938 | 6.390 eV |
| ▸ | S6 | A" | 0.001 | 6.618 eV |
| ▸ | S7 | A' | 0.301 | 6.638 eV |
| ▸ | S8 | A' | 0.313 | 6.760 eV |
| ▸ | S9 | A' | 0.036 | 7.085 eV |
| ▸ | S10 | A" | 0.001 | 7.087 eV |
| ▸ | S11 | A' | 0.162 | 7.098 eV |
| ▸ | S12 | A' | 0.197 | 7.123 eV |
| ▸ | S13 | A" | 0.000 | 7.293 eV |
| ▸ | S14 | A' | 0.109 | 7.487 eV |
| ▸ | S15 | A" | 0.005 | 7.556 eV |
| ▸ | S16 | A" | 0.003 | 7.567 eV |
| ▸ | S17 | A" | 0.001 | 7.664 eV |
| ▸ | S18 | A' | 0.053 | 7.791 eV |
| ▸ | S19 | A" | 0.000 | 7.801 eV |
| ▸ | S20 | A' | 0.015 | 7.925 eV |
| ▸ | S21 | A" | 0.001 | 7.941 eV |
| ▸ | S22 | A" | 0.003 | 7.957 eV |
| ▸ | S23 | A' | 0.107 | 7.984 eV |
| ▸ | S24 | A" | 0.001 | 8.061 eV |
| ▸ | S25 | A" | 0.001 | 8.205 eV |
| ▸ | S26 | A" | 0.002 | 8.242 eV |
| ▸ | S27 | A' | 0.006 | 8.277 eV |
| ▸ | S28 | A" | 0.000 | 8.340 eV |
| ▸ | S29 | A" | 0.000 | 8.360 eV |
| ▸ | S30 | A" | 0.000 | 8.429 eV |
| ▸ | S31 | A' | 0.166 | 8.456 eV |
| ▸ | S32 | A" | 0.001 | 8.465 eV |
| ▸ | S33 | A" | 0.000 | 8.494 eV |
| ▸ | S34 | A" | 0.001 | 8.581 eV |
| ▸ | S35 | A' | 0.881 | 8.599 eV |
| ▸ | S36 | A" | 0.003 | 8.640 eV |
| ▸ | S37 | A" | 0.000 | 8.728 eV |
| ▸ | S38 | A" | 0.004 | 8.762 eV |
| ▸ | S39 | A" | 0.002 | 8.856 eV |
| ▸ | S40 | A' | 0.020 | 8.923 eV |
| ▸ | S41 | A' | 0.054 | 8.970 eV |
| ▸ | S42 | A" | 0.002 | 9.000 eV |
| ▸ | S43 | A" | 0.002 | 9.042 eV |
| ▸ | S44 | A" | 0.001 | 9.062 eV |
| ▸ | S45 | A" | 0.002 | 9.162 eV |
| ▸ | S46 | A" | 0.002 | 9.218 eV |
| ▸ | S47 | A" | 0.000 | 9.249 eV |
| ▸ | S48 | A' | 0.169 | 9.297 eV |
| ▸ | S49 | A" | 0.000 | 9.337 eV |
| ▸ | S50 | A" | 0.001 | 9.365 eV |
| ▸ | S51 | A" | 0.001 | 9.407 eV |
| ▸ | S52 | A" | 0.000 | 9.473 eV |
| ▸ | S53 | A" | 0.001 | 9.481 eV |
| ▸ | S54 | A" | 0.000 | 9.542 eV |
| ▸ | S55 | A" | 0.005 | 9.631 eV |
| ▸ | S56 | A' | 0.048 | 9.636 eV |
| ▸ | S57 | A" | 0.000 | 9.719 eV |
| ▸ | S58 | A" | 0.000 | 9.729 eV |
| ▸ | S59 | A' | 0.002 | 9.731 eV |
| ▸ | S60 | A" | 0.000 | 9.760 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27116.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:20:20
Added 2026-09-10 20:03:25
Legacy ID None
System
Full Name 4-Chlorodibenzofuran
Short Name 4-chlorodibenzofuran
PubChem CID 53154
Formula C12H7ClO
Mass 202.6 u
Point Group Cs
Orientation yx
Aliases
4-chlorodibenzo[b,d]furan
6-chloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
PCDF 4
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 |
|---|---|---|---|---|---|---|---|
| 1343 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix