TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.059 | 4.732 eV |
| ▸ | S2 | B2 | 0.326 | 4.991 eV |
| ▸ | S3 | B2 | 0.014 | 5.353 eV |
| ▸ | S4 | A1 | 0.328 | 6.095 eV |
| ▸ | S5 | B2 | 0.599 | 6.197 eV |
| ▸ | S6 | A2 | 0.000 | 6.397 eV |
| ▸ | S7 | B2 | 0.961 | 6.589 eV |
| ▸ | S8 | A1 | 0.122 | 6.675 eV |
| ▸ | S9 | A2 | 0.000 | 6.684 eV |
| ▸ | S10 | B1 | 0.000 | 6.701 eV |
| ▸ | S11 | A1 | 0.084 | 6.889 eV |
| ▸ | S12 | A1 | 0.012 | 6.947 eV |
| ▸ | S13 | B2 | 0.025 | 7.071 eV |
| ▸ | S14 | B1 | 0.003 | 7.197 eV |
| ▸ | S15 | B1 | 0.000 | 7.222 eV |
| ▸ | S16 | A2 | 0.000 | 7.236 eV |
| ▸ | S17 | B2 | 0.044 | 7.293 eV |
| ▸ | S18 | A1 | 0.144 | 7.600 eV |
| ▸ | S19 | A1 | 0.024 | 7.655 eV |
| ▸ | S20 | B1 | 0.004 | 7.774 eV |
| ▸ | S21 | B2 | 0.001 | 7.781 eV |
| ▸ | S22 | B1 | 0.001 | 7.869 eV |
| ▸ | S23 | A2 | 0.000 | 7.880 eV |
| ▸ | S24 | B1 | 0.004 | 7.882 eV |
| ▸ | S25 | A2 | 0.000 | 7.906 eV |
| ▸ | S26 | A1 | 0.001 | 7.953 eV |
| ▸ | S27 | B2 | 0.000 | 7.972 eV |
| ▸ | S28 | B1 | 0.003 | 8.051 eV |
| ▸ | S29 | A1 | 0.001 | 8.070 eV |
| ▸ | S30 | A2 | 0.000 | 8.086 eV |
| ▸ | S31 | A2 | 0.000 | 8.121 eV |
| ▸ | S32 | B2 | 0.088 | 8.174 eV |
| ▸ | S33 | A2 | 0.000 | 8.233 eV |
| ▸ | S34 | B1 | 0.010 | 8.282 eV |
| ▸ | S35 | B1 | 0.000 | 8.472 eV |
| ▸ | S36 | A2 | 0.000 | 8.477 eV |
| ▸ | S37 | A1 | 0.930 | 8.525 eV |
| ▸ | S38 | A2 | 0.000 | 8.556 eV |
| ▸ | S39 | B1 | 0.001 | 8.621 eV |
| ▸ | S40 | A2 | 0.000 | 8.625 eV |
| ▸ | S41 | B1 | 0.006 | 8.646 eV |
| ▸ | S42 | A2 | 0.000 | 8.717 eV |
| ▸ | S43 | B2 | 0.112 | 8.718 eV |
| ▸ | S44 | B1 | 0.002 | 8.741 eV |
| ▸ | S45 | A2 | 0.000 | 8.825 eV |
| ▸ | S46 | B1 | 0.001 | 8.927 eV |
| ▸ | S47 | B2 | 0.037 | 8.935 eV |
| ▸ | S48 | A2 | 0.000 | 8.962 eV |
| ▸ | S49 | A1 | 0.075 | 9.039 eV |
| ▸ | S50 | B1 | 0.003 | 9.046 eV |
| ▸ | S51 | A2 | 0.000 | 9.091 eV |
| ▸ | S52 | B1 | 0.001 | 9.104 eV |
| ▸ | S53 | A2 | 0.000 | 9.131 eV |
| ▸ | S54 | B1 | 0.001 | 9.201 eV |
| ▸ | S55 | B1 | 0.001 | 9.279 eV |
| ▸ | S56 | A2 | 0.000 | 9.285 eV |
| ▸ | S57 | B1 | 0.002 | 9.334 eV |
| ▸ | S58 | A2 | 0.000 | 9.360 eV |
| ▸ | S59 | B1 | 0.000 | 9.409 eV |
| ▸ | S60 | A2 | 0.000 | 9.418 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.51
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:39:35
Added 2026-09-10 19:36:49
Legacy ID None
System
Full Name 1,9-Dichlorodibenzofuran
Short Name 1,9-dichlorodibenzofuran
PubChem CID 51120
Formula C12H6Cl2O
Mass 237.1 u
Point Group C2v
Orientation yz
Aliases
1,9-Dichlorodibenzo[b,d]furan
3,13-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
PCDF 11
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 |
|---|---|---|---|---|---|---|---|
| 1193 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix