TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.064 | 4.717 eV |
| ▸ | S2 | A' | 0.290 | 5.001 eV |
| ▸ | S3 | A' | 0.036 | 5.518 eV |
| ▸ | S4 | A' | 0.123 | 6.117 eV |
| ▸ | S5 | A' | 1.086 | 6.224 eV |
| ▸ | S6 | A' | 0.611 | 6.520 eV |
| ▸ | S7 | A" | 0.000 | 6.563 eV |
| ▸ | S8 | A" | 0.000 | 6.643 eV |
| ▸ | S9 | A' | 0.245 | 6.679 eV |
| ▸ | S10 | A' | 0.137 | 6.945 eV |
| ▸ | S11 | A' | 0.058 | 6.990 eV |
| ▸ | S12 | A' | 0.196 | 7.092 eV |
| ▸ | S13 | A" | 0.001 | 7.154 eV |
| ▸ | S14 | A" | 0.001 | 7.203 eV |
| ▸ | S15 | A' | 0.069 | 7.283 eV |
| ▸ | S16 | A" | 0.001 | 7.318 eV |
| ▸ | S17 | A" | 0.000 | 7.331 eV |
| ▸ | S18 | A' | 0.085 | 7.563 eV |
| ▸ | S19 | A" | 0.002 | 7.716 eV |
| ▸ | S20 | A" | 0.002 | 7.772 eV |
| ▸ | S21 | A' | 0.030 | 7.791 eV |
| ▸ | S22 | A" | 0.000 | 7.844 eV |
| ▸ | S23 | A' | 0.025 | 7.898 eV |
| ▸ | S24 | A" | 0.002 | 7.962 eV |
| ▸ | S25 | A' | 0.066 | 7.986 eV |
| ▸ | S26 | A" | 0.000 | 8.015 eV |
| ▸ | S27 | A" | 0.001 | 8.055 eV |
| ▸ | S28 | A" | 0.001 | 8.124 eV |
| ▸ | S29 | A" | 0.000 | 8.176 eV |
| ▸ | S30 | A' | 0.014 | 8.239 eV |
| ▸ | S31 | A" | 0.000 | 8.264 eV |
| ▸ | S32 | A' | 0.030 | 8.274 eV |
| ▸ | S33 | A" | 0.001 | 8.330 eV |
| ▸ | S34 | A' | 0.541 | 8.331 eV |
| ▸ | S35 | A" | 0.002 | 8.391 eV |
| ▸ | S36 | A" | 0.002 | 8.484 eV |
| ▸ | S37 | A' | 0.131 | 8.492 eV |
| ▸ | S38 | A" | 0.000 | 8.531 eV |
| ▸ | S39 | A" | 0.000 | 8.556 eV |
| ▸ | S40 | A" | 0.001 | 8.634 eV |
| ▸ | S41 | A" | 0.002 | 8.692 eV |
| ▸ | S42 | A" | 0.001 | 8.723 eV |
| ▸ | S43 | A" | 0.001 | 8.768 eV |
| ▸ | S44 | A' | 0.242 | 8.804 eV |
| ▸ | S45 | A" | 0.000 | 8.809 eV |
| ▸ | S46 | A" | 0.000 | 8.875 eV |
| ▸ | S47 | A' | 0.026 | 8.949 eV |
| ▸ | S48 | A" | 0.000 | 8.978 eV |
| ▸ | S49 | A" | 0.003 | 9.161 eV |
| ▸ | S50 | A" | 0.001 | 9.206 eV |
| ▸ | S51 | A" | 0.001 | 9.223 eV |
| ▸ | S52 | A' | 0.099 | 9.245 eV |
| ▸ | S53 | A" | 0.004 | 9.248 eV |
| ▸ | S54 | A" | 0.001 | 9.336 eV |
| ▸ | S55 | A" | 0.000 | 9.342 eV |
| ▸ | S56 | A" | 0.000 | 9.359 eV |
| ▸ | S57 | A' | 0.063 | 9.417 eV |
| ▸ | S58 | A" | 0.002 | 9.473 eV |
| ▸ | S59 | A" | 0.003 | 9.506 eV |
| ▸ | S60 | A" | 0.000 | 9.557 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 10:49:15
Added 2026-09-10 19:49:12
Legacy ID None
System
Full Name 2,6-Dichlorodibenzofuran
Short Name 2,6-dichlorodibenzofuran
PubChem CID 43255
Formula C12H6Cl2O
Mass 237.1 u
Point Group Cs
Orientation xy
Aliases
2,6-Dichlorodibenzo[b,d]furan
4,10-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 2,6-dichloro-
PCDF 14
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 |
|---|---|---|---|---|---|---|---|
| 1261 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix