TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.089 | 4.812 eV |
| ▸ | S2 | A' | 0.411 | 4.946 eV |
| ▸ | S3 | A' | 0.063 | 5.515 eV |
| ▸ | S4 | A' | 0.287 | 6.107 eV |
| ▸ | S5 | A' | 0.920 | 6.347 eV |
| ▸ | S6 | A' | 0.222 | 6.515 eV |
| ▸ | S7 | A" | 0.000 | 6.583 eV |
| ▸ | S8 | A" | 0.000 | 6.658 eV |
| ▸ | S9 | A' | 0.447 | 6.694 eV |
| ▸ | S10 | A' | 0.077 | 6.910 eV |
| ▸ | S11 | A' | 0.085 | 7.073 eV |
| ▸ | S12 | A" | 0.001 | 7.082 eV |
| ▸ | S13 | A" | 0.000 | 7.111 eV |
| ▸ | S14 | A' | 0.195 | 7.121 eV |
| ▸ | S15 | A" | 0.001 | 7.258 eV |
| ▸ | S16 | A" | 0.000 | 7.279 eV |
| ▸ | S17 | A' | 0.072 | 7.467 eV |
| ▸ | S18 | A' | 0.099 | 7.529 eV |
| ▸ | S19 | A" | 0.003 | 7.801 eV |
| ▸ | S20 | A' | 0.075 | 7.826 eV |
| ▸ | S21 | A' | 0.031 | 7.884 eV |
| ▸ | S22 | A" | 0.002 | 7.935 eV |
| ▸ | S23 | A' | 0.139 | 7.967 eV |
| ▸ | S24 | A" | 0.003 | 7.988 eV |
| ▸ | S25 | A" | 0.001 | 8.050 eV |
| ▸ | S26 | A" | 0.001 | 8.140 eV |
| ▸ | S27 | A" | 0.001 | 8.153 eV |
| ▸ | S28 | A" | 0.004 | 8.208 eV |
| ▸ | S29 | A' | 0.045 | 8.233 eV |
| ▸ | S30 | A" | 0.000 | 8.237 eV |
| ▸ | S31 | A' | 0.011 | 8.249 eV |
| ▸ | S32 | A" | 0.001 | 8.294 eV |
| ▸ | S33 | A' | 0.077 | 8.306 eV |
| ▸ | S34 | A' | 0.259 | 8.409 eV |
| ▸ | S35 | A" | 0.004 | 8.456 eV |
| ▸ | S36 | A" | 0.000 | 8.533 eV |
| ▸ | S37 | A" | 0.000 | 8.581 eV |
| ▸ | S38 | A" | 0.006 | 8.629 eV |
| ▸ | S39 | A" | 0.000 | 8.647 eV |
| ▸ | S40 | A" | 0.000 | 8.667 eV |
| ▸ | S41 | A" | 0.000 | 8.672 eV |
| ▸ | S42 | A" | 0.000 | 8.795 eV |
| ▸ | S43 | A' | 0.211 | 8.812 eV |
| ▸ | S44 | A" | 0.000 | 8.814 eV |
| ▸ | S45 | A' | 0.170 | 8.871 eV |
| ▸ | S46 | A" | 0.000 | 8.889 eV |
| ▸ | S47 | A" | 0.000 | 8.921 eV |
| ▸ | S48 | A" | 0.002 | 8.946 eV |
| ▸ | S49 | A' | 0.177 | 9.118 eV |
| ▸ | S50 | A" | 0.004 | 9.161 eV |
| ▸ | S51 | A" | 0.000 | 9.179 eV |
| ▸ | S52 | A" | 0.000 | 9.205 eV |
| ▸ | S53 | A" | 0.000 | 9.216 eV |
| ▸ | S54 | A" | 0.001 | 9.268 eV |
| ▸ | S55 | A" | 0.001 | 9.293 eV |
| ▸ | S56 | A" | 0.000 | 9.304 eV |
| ▸ | S57 | A" | 0.000 | 9.383 eV |
| ▸ | S58 | A" | 0.001 | 9.444 eV |
| ▸ | S59 | A" | 0.000 | 9.485 eV |
| ▸ | S60 | A" | 0.003 | 9.522 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:42:45
Added 2026-09-10 19:36:38
Legacy ID None
System
Full Name 1,7-Dichlorodibenzofuran
Short Name 1,7-dichlorodibenzofuran
PubChem CID 56777
Formula C12H6Cl2O
Mass 237.1 u
Point Group Cs
Orientation xy
Aliases
1,7-dichlorodibenzo[b,d]furan
3,11-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 1,7-dichloro-
PCDF 9
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 |
|---|---|---|---|---|---|---|---|
| 1191 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix