TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.042 | 4.728 eV |
| ▸ | S2 | A' | 0.322 | 4.990 eV |
| ▸ | S3 | A' | 0.014 | 5.529 eV |
| ▸ | S4 | A" | 0.000 | 6.064 eV |
| ▸ | S5 | A' | 0.557 | 6.129 eV |
| ▸ | S6 | A' | 0.796 | 6.246 eV |
| ▸ | S7 | A" | 0.000 | 6.468 eV |
| ▸ | S8 | A' | 0.077 | 6.544 eV |
| ▸ | S9 | A' | 0.504 | 6.628 eV |
| ▸ | S10 | A' | 0.093 | 6.982 eV |
| ▸ | S11 | A" | 0.000 | 6.989 eV |
| ▸ | S12 | A' | 0.102 | 7.032 eV |
| ▸ | S13 | A' | 0.207 | 7.090 eV |
| ▸ | S14 | A' | 0.029 | 7.375 eV |
| ▸ | S15 | A" | 0.002 | 7.382 eV |
| ▸ | S16 | A" | 0.001 | 7.649 eV |
| ▸ | S17 | A' | 0.119 | 7.651 eV |
| ▸ | S18 | A" | 0.000 | 7.668 eV |
| ▸ | S19 | A" | 0.003 | 7.724 eV |
| ▸ | S20 | A' | 0.075 | 7.765 eV |
| ▸ | S21 | A" | 0.001 | 7.770 eV |
| ▸ | S22 | A" | 0.000 | 7.797 eV |
| ▸ | S23 | A' | 0.001 | 7.821 eV |
| ▸ | S24 | A" | 0.000 | 7.911 eV |
| ▸ | S25 | A' | 0.126 | 7.975 eV |
| ▸ | S26 | A' | 0.047 | 8.008 eV |
| ▸ | S27 | A" | 0.006 | 8.049 eV |
| ▸ | S28 | A" | 0.005 | 8.092 eV |
| ▸ | S29 | A" | 0.000 | 8.108 eV |
| ▸ | S30 | A" | 0.004 | 8.145 eV |
| ▸ | S31 | A" | 0.000 | 8.232 eV |
| ▸ | S32 | A" | 0.000 | 8.246 eV |
| ▸ | S33 | A' | 0.001 | 8.268 eV |
| ▸ | S34 | A' | 0.250 | 8.368 eV |
| ▸ | S35 | A" | 0.000 | 8.377 eV |
| ▸ | S36 | A" | 0.001 | 8.431 eV |
| ▸ | S37 | A' | 0.371 | 8.499 eV |
| ▸ | S38 | A" | 0.002 | 8.500 eV |
| ▸ | S39 | A" | 0.001 | 8.527 eV |
| ▸ | S40 | A" | 0.004 | 8.605 eV |
| ▸ | S41 | A" | 0.001 | 8.624 eV |
| ▸ | S42 | A" | 0.000 | 8.713 eV |
| ▸ | S43 | A" | 0.001 | 8.797 eV |
| ▸ | S44 | A' | 0.171 | 8.800 eV |
| ▸ | S45 | A" | 0.001 | 8.923 eV |
| ▸ | S46 | A' | 0.131 | 8.948 eV |
| ▸ | S47 | A" | 0.001 | 9.007 eV |
| ▸ | S48 | A" | 0.000 | 9.034 eV |
| ▸ | S49 | A' | 0.061 | 9.045 eV |
| ▸ | S50 | A" | 0.000 | 9.096 eV |
| ▸ | S51 | A" | 0.000 | 9.138 eV |
| ▸ | S52 | A" | 0.002 | 9.214 eV |
| ▸ | S53 | A" | 0.000 | 9.234 eV |
| ▸ | S54 | A' | 0.094 | 9.250 eV |
| ▸ | S55 | A" | 0.000 | 9.274 eV |
| ▸ | S56 | A" | 0.000 | 9.306 eV |
| ▸ | S57 | A" | 0.000 | 9.351 eV |
| ▸ | S58 | A" | 0.004 | 9.390 eV |
| ▸ | S59 | A" | 0.000 | 9.411 eV |
| ▸ | S60 | A" | 0.002 | 9.445 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.66
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:45:01
Added 2026-09-10 09:29:03
Legacy ID None
System
Full Name 1,2-Dichlorodibenzofuran
Short Name 1,2-dichlorodibenzofuran
PubChem CID 47298
Formula C12H6Cl2O
Mass 237.1 u
Point Group Cs
Orientation xy
Aliases
1,2-dichlorodibenzo[b,d]furan
3,4-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 1,2-dichloro-
PCDF 5
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 |
|---|---|---|---|---|---|---|---|
| 1104 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix