TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.030 | 4.677 eV |
| ▸ | S2 | B2 | 0.341 | 4.889 eV |
| ▸ | S3 | B2 | 0.005 | 5.557 eV |
| ▸ | S4 | A1 | 0.056 | 6.120 eV |
| ▸ | S5 | B2 | 1.396 | 6.239 eV |
| ▸ | S6 | A1 | 0.187 | 6.458 eV |
| ▸ | S7 | A2 | 0.000 | 6.568 eV |
| ▸ | S8 | B1 | 0.000 | 6.579 eV |
| ▸ | S9 | B2 | 0.298 | 6.607 eV |
| ▸ | S10 | B2 | 0.362 | 6.872 eV |
| ▸ | S11 | A1 | 0.002 | 6.974 eV |
| ▸ | S12 | B1 | 0.002 | 7.171 eV |
| ▸ | S13 | A1 | 0.259 | 7.192 eV |
| ▸ | S14 | B1 | 0.001 | 7.302 eV |
| ▸ | S15 | A2 | 0.000 | 7.328 eV |
| ▸ | S16 | A2 | 0.000 | 7.357 eV |
| ▸ | S17 | B2 | 0.104 | 7.378 eV |
| ▸ | S18 | A1 | 0.067 | 7.431 eV |
| ▸ | S19 | B1 | 0.001 | 7.735 eV |
| ▸ | S20 | A2 | 0.000 | 7.803 eV |
| ▸ | S21 | B1 | 0.001 | 7.863 eV |
| ▸ | S22 | A1 | 0.003 | 7.955 eV |
| ▸ | S23 | B2 | 0.005 | 7.971 eV |
| ▸ | S24 | B1 | 0.003 | 7.980 eV |
| ▸ | S25 | A2 | 0.000 | 7.981 eV |
| ▸ | S26 | B2 | 0.036 | 8.064 eV |
| ▸ | S27 | A1 | 0.420 | 8.066 eV |
| ▸ | S28 | B1 | 0.007 | 8.076 eV |
| ▸ | S29 | A2 | 0.000 | 8.117 eV |
| ▸ | S30 | B1 | 0.001 | 8.140 eV |
| ▸ | S31 | A2 | 0.000 | 8.156 eV |
| ▸ | S32 | A2 | 0.000 | 8.226 eV |
| ▸ | S33 | A1 | 0.014 | 8.238 eV |
| ▸ | S34 | B2 | 0.000 | 8.242 eV |
| ▸ | S35 | A1 | 0.217 | 8.366 eV |
| ▸ | S36 | A2 | 0.000 | 8.386 eV |
| ▸ | S37 | B1 | 0.004 | 8.540 eV |
| ▸ | S38 | A2 | 0.000 | 8.540 eV |
| ▸ | S39 | A2 | 0.000 | 8.578 eV |
| ▸ | S40 | B1 | 0.002 | 8.621 eV |
| ▸ | S41 | B2 | 0.101 | 8.689 eV |
| ▸ | S42 | B1 | 0.001 | 8.758 eV |
| ▸ | S43 | A2 | 0.000 | 8.783 eV |
| ▸ | S44 | B1 | 0.001 | 8.794 eV |
| ▸ | S45 | A2 | 0.000 | 8.795 eV |
| ▸ | S46 | B1 | 0.000 | 8.910 eV |
| ▸ | S47 | A2 | 0.000 | 8.946 eV |
| ▸ | S48 | B2 | 0.045 | 9.075 eV |
| ▸ | S49 | A1 | 0.195 | 9.085 eV |
| ▸ | S50 | A2 | 0.000 | 9.087 eV |
| ▸ | S51 | B1 | 0.000 | 9.117 eV |
| ▸ | S52 | A2 | 0.000 | 9.242 eV |
| ▸ | S53 | B1 | 0.000 | 9.270 eV |
| ▸ | S54 | A2 | 0.000 | 9.384 eV |
| ▸ | S55 | B1 | 0.003 | 9.408 eV |
| ▸ | S56 | A2 | 0.000 | 9.423 eV |
| ▸ | S57 | B1 | 0.003 | 9.431 eV |
| ▸ | S58 | B1 | 0.001 | 9.555 eV |
| ▸ | S59 | A1 | 0.122 | 9.577 eV |
| ▸ | S60 | A2 | 0.000 | 9.589 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:47:34
Added 2026-09-10 19:51:04
Legacy ID None
System
Full Name 2,8-Dichlorodibenzofuran
Short Name 2,8-dichlorodibenzofuran
PubChem CID 21510
Formula C12H6Cl2O
Mass 237.1 u
Point Group C2v
Orientation yz
Aliases
2,8-Dichlorodibenzo[b,d]furan
4,12-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 2,8-dichloro-
DICHLORODIBENZOFURAN, 2,8-
PCDF 16
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 |
|---|---|---|---|---|---|---|---|
| 1272 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix