TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.023 | 4.816 eV |
| ▸ | S2 | A' | 0.443 | 4.927 eV |
| ▸ | S3 | A' | 0.058 | 5.529 eV |
| ▸ | S4 | A' | 0.449 | 6.112 eV |
| ▸ | S5 | A" | 0.000 | 6.280 eV |
| ▸ | S6 | A' | 0.768 | 6.336 eV |
| ▸ | S7 | A' | 0.100 | 6.563 eV |
| ▸ | S8 | A" | 0.000 | 6.568 eV |
| ▸ | S9 | A' | 0.575 | 6.640 eV |
| ▸ | S10 | A' | 0.079 | 6.935 eV |
| ▸ | S11 | A' | 0.338 | 7.053 eV |
| ▸ | S12 | A" | 0.000 | 7.094 eV |
| ▸ | S13 | A' | 0.057 | 7.134 eV |
| ▸ | S14 | A" | 0.000 | 7.282 eV |
| ▸ | S15 | A" | 0.000 | 7.378 eV |
| ▸ | S16 | A' | 0.027 | 7.427 eV |
| ▸ | S17 | A' | 0.067 | 7.595 eV |
| ▸ | S18 | A' | 0.025 | 7.625 eV |
| ▸ | S19 | A" | 0.004 | 7.657 eV |
| ▸ | S20 | A" | 0.002 | 7.668 eV |
| ▸ | S21 | A" | 0.000 | 7.736 eV |
| ▸ | S22 | A' | 0.008 | 7.868 eV |
| ▸ | S23 | A" | 0.000 | 7.892 eV |
| ▸ | S24 | A' | 0.078 | 7.946 eV |
| ▸ | S25 | A" | 0.002 | 7.963 eV |
| ▸ | S26 | A" | 0.000 | 8.000 eV |
| ▸ | S27 | A" | 0.003 | 8.107 eV |
| ▸ | S28 | A' | 0.000 | 8.125 eV |
| ▸ | S29 | A" | 0.000 | 8.140 eV |
| ▸ | S30 | A" | 0.005 | 8.224 eV |
| ▸ | S31 | A' | 0.137 | 8.259 eV |
| ▸ | S32 | A' | 0.023 | 8.286 eV |
| ▸ | S33 | A" | 0.001 | 8.308 eV |
| ▸ | S34 | A" | 0.000 | 8.393 eV |
| ▸ | S35 | A" | 0.000 | 8.430 eV |
| ▸ | S36 | A" | 0.005 | 8.504 eV |
| ▸ | S37 | A" | 0.006 | 8.550 eV |
| ▸ | S38 | A" | 0.001 | 8.568 eV |
| ▸ | S39 | A' | 0.692 | 8.578 eV |
| ▸ | S40 | A" | 0.000 | 8.730 eV |
| ▸ | S41 | A" | 0.001 | 8.735 eV |
| ▸ | S42 | A" | 0.000 | 8.750 eV |
| ▸ | S43 | A' | 0.077 | 8.844 eV |
| ▸ | S44 | A" | 0.000 | 8.855 eV |
| ▸ | S45 | A' | 0.007 | 8.943 eV |
| ▸ | S46 | A" | 0.000 | 8.991 eV |
| ▸ | S47 | A" | 0.000 | 9.006 eV |
| ▸ | S48 | A" | 0.002 | 9.046 eV |
| ▸ | S49 | A" | 0.001 | 9.054 eV |
| ▸ | S50 | A" | 0.001 | 9.124 eV |
| ▸ | S51 | A' | 0.090 | 9.165 eV |
| ▸ | S52 | A" | 0.000 | 9.203 eV |
| ▸ | S53 | A" | 0.001 | 9.238 eV |
| ▸ | S54 | A" | 0.000 | 9.310 eV |
| ▸ | S55 | A" | 0.000 | 9.342 eV |
| ▸ | S56 | A" | 0.002 | 9.365 eV |
| ▸ | S57 | A" | 0.004 | 9.400 eV |
| ▸ | S58 | A' | 0.129 | 9.437 eV |
| ▸ | S59 | A" | 0.001 | 9.456 eV |
| ▸ | S60 | A" | 0.000 | 9.480 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:47:41
Added 2026-09-10 19:34:02
Legacy ID None
System
Full Name 1,3-Dichlorodibenzofuran
Short Name 1,3-dichlorodibenzofuran
PubChem CID 32437
Formula C12H6Cl2O
Mass 237.1 u
Point Group Cs
Orientation xy
Aliases
1,3-Dichlorodibenzo[b,d]furan
3,5-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 1,3-dichloro-
PCDF 6
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 |
|---|---|---|---|---|---|---|---|
| 1178 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix