TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.047 | 4.816 eV |
| ▸ | S2 | A' | 0.446 | 4.936 eV |
| ▸ | S3 | A' | 0.078 | 5.526 eV |
| ▸ | S4 | A' | 0.246 | 6.082 eV |
| ▸ | S5 | A' | 1.137 | 6.334 eV |
| ▸ | S6 | A' | 0.070 | 6.481 eV |
| ▸ | S7 | A" | 0.000 | 6.571 eV |
| ▸ | S8 | A" | 0.001 | 6.644 eV |
| ▸ | S9 | A' | 0.365 | 6.697 eV |
| ▸ | S10 | A' | 0.089 | 6.915 eV |
| ▸ | S11 | A' | 0.278 | 7.042 eV |
| ▸ | S12 | A' | 0.065 | 7.076 eV |
| ▸ | S13 | A" | 0.001 | 7.092 eV |
| ▸ | S14 | A" | 0.000 | 7.212 eV |
| ▸ | S15 | A" | 0.001 | 7.247 eV |
| ▸ | S16 | A" | 0.000 | 7.273 eV |
| ▸ | S17 | A' | 0.127 | 7.470 eV |
| ▸ | S18 | A' | 0.118 | 7.507 eV |
| ▸ | S19 | A" | 0.001 | 7.692 eV |
| ▸ | S20 | A" | 0.002 | 7.723 eV |
| ▸ | S21 | A' | 0.104 | 7.809 eV |
| ▸ | S22 | A' | 0.008 | 7.886 eV |
| ▸ | S23 | A" | 0.004 | 7.910 eV |
| ▸ | S24 | A' | 0.053 | 7.950 eV |
| ▸ | S25 | A" | 0.000 | 8.028 eV |
| ▸ | S26 | A" | 0.000 | 8.060 eV |
| ▸ | S27 | A" | 0.001 | 8.123 eV |
| ▸ | S28 | A" | 0.000 | 8.159 eV |
| ▸ | S29 | A" | 0.000 | 8.179 eV |
| ▸ | S30 | A' | 0.216 | 8.220 eV |
| ▸ | S31 | A' | 0.126 | 8.248 eV |
| ▸ | S32 | A" | 0.002 | 8.261 eV |
| ▸ | S33 | A' | 0.002 | 8.275 eV |
| ▸ | S34 | A" | 0.000 | 8.360 eV |
| ▸ | S35 | A" | 0.000 | 8.530 eV |
| ▸ | S36 | A" | 0.000 | 8.553 eV |
| ▸ | S37 | A" | 0.000 | 8.557 eV |
| ▸ | S38 | A' | 0.272 | 8.593 eV |
| ▸ | S39 | A" | 0.001 | 8.635 eV |
| ▸ | S40 | A" | 0.001 | 8.642 eV |
| ▸ | S41 | A" | 0.002 | 8.662 eV |
| ▸ | S42 | A' | 0.083 | 8.703 eV |
| ▸ | S43 | A" | 0.001 | 8.732 eV |
| ▸ | S44 | A" | 0.001 | 8.767 eV |
| ▸ | S45 | A" | 0.000 | 8.836 eV |
| ▸ | S46 | A" | 0.000 | 8.891 eV |
| ▸ | S47 | A" | 0.004 | 8.921 eV |
| ▸ | S48 | A' | 0.232 | 9.007 eV |
| ▸ | S49 | A" | 0.000 | 9.153 eV |
| ▸ | S50 | A" | 0.005 | 9.175 eV |
| ▸ | S51 | A' | 0.147 | 9.193 eV |
| ▸ | S52 | A" | 0.000 | 9.207 eV |
| ▸ | S53 | A" | 0.000 | 9.227 eV |
| ▸ | S54 | A" | 0.002 | 9.252 eV |
| ▸ | S55 | A" | 0.000 | 9.284 eV |
| ▸ | S56 | A" | 0.000 | 9.339 eV |
| ▸ | S57 | A' | 0.001 | 9.423 eV |
| ▸ | S58 | A" | 0.000 | 9.428 eV |
| ▸ | S59 | A" | 0.000 | 9.438 eV |
| ▸ | S60 | A" | 0.000 | 9.572 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:41:34
Added 2026-09-10 20:01:51
Legacy ID None
System
Full Name 3,6-Dichlorodibenzofuran
Short Name 3,6-dichlorodibenzofuran
PubChem CID 53144
Formula C12H6Cl2O
Mass 237.1 u
Point Group Cs
Orientation yx
Aliases
3,6-Dichlorodibenzo[b,d]furan
5,10-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 3,6-dichloro-
DICHLORODIBENZOFURAN, 3,6-
PCDF 18
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 |
|---|---|---|---|---|---|---|---|
| 1333 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix