TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.044 | 4.813 eV |
| ▸ | S2 | A' | 0.435 | 4.947 eV |
| ▸ | S3 | A' | 0.063 | 5.538 eV |
| ▸ | S4 | A" | 0.000 | 6.057 eV |
| ▸ | S5 | A' | 0.369 | 6.080 eV |
| ▸ | S6 | A' | 0.908 | 6.335 eV |
| ▸ | S7 | A" | 0.001 | 6.414 eV |
| ▸ | S8 | A' | 0.214 | 6.541 eV |
| ▸ | S9 | A' | 0.460 | 6.621 eV |
| ▸ | S10 | A' | 0.118 | 6.930 eV |
| ▸ | S11 | A' | 0.145 | 7.011 eV |
| ▸ | S12 | A" | 0.000 | 7.022 eV |
| ▸ | S13 | A' | 0.093 | 7.089 eV |
| ▸ | S14 | A" | 0.000 | 7.448 eV |
| ▸ | S15 | A' | 0.036 | 7.470 eV |
| ▸ | S16 | A" | 0.003 | 7.536 eV |
| ▸ | S17 | A" | 0.003 | 7.610 eV |
| ▸ | S18 | A' | 0.030 | 7.643 eV |
| ▸ | S19 | A" | 0.002 | 7.674 eV |
| ▸ | S20 | A' | 0.166 | 7.725 eV |
| ▸ | S21 | A' | 0.004 | 7.755 eV |
| ▸ | S22 | A" | 0.000 | 7.762 eV |
| ▸ | S23 | A" | 0.000 | 7.813 eV |
| ▸ | S24 | A' | 0.002 | 7.822 eV |
| ▸ | S25 | A" | 0.000 | 7.911 eV |
| ▸ | S26 | A" | 0.001 | 7.959 eV |
| ▸ | S27 | A" | 0.000 | 7.999 eV |
| ▸ | S28 | A" | 0.000 | 8.082 eV |
| ▸ | S29 | A" | 0.002 | 8.161 eV |
| ▸ | S30 | A' | 0.015 | 8.223 eV |
| ▸ | S31 | A" | 0.004 | 8.294 eV |
| ▸ | S32 | A' | 0.209 | 8.307 eV |
| ▸ | S33 | A" | 0.000 | 8.338 eV |
| ▸ | S34 | A" | 0.001 | 8.360 eV |
| ▸ | S35 | A" | 0.000 | 8.372 eV |
| ▸ | S36 | A' | 0.374 | 8.393 eV |
| ▸ | S37 | A" | 0.001 | 8.448 eV |
| ▸ | S38 | A' | 0.146 | 8.492 eV |
| ▸ | S39 | A" | 0.001 | 8.499 eV |
| ▸ | S40 | A" | 0.000 | 8.629 eV |
| ▸ | S41 | A" | 0.003 | 8.729 eV |
| ▸ | S42 | A' | 0.131 | 8.762 eV |
| ▸ | S43 | A" | 0.004 | 8.768 eV |
| ▸ | S44 | A" | 0.000 | 8.777 eV |
| ▸ | S45 | A" | 0.003 | 8.804 eV |
| ▸ | S46 | A" | 0.000 | 8.928 eV |
| ▸ | S47 | A" | 0.001 | 8.943 eV |
| ▸ | S48 | A' | 0.017 | 8.989 eV |
| ▸ | S49 | A" | 0.001 | 9.024 eV |
| ▸ | S50 | A" | 0.000 | 9.037 eV |
| ▸ | S51 | A" | 0.001 | 9.099 eV |
| ▸ | S52 | A' | 0.270 | 9.124 eV |
| ▸ | S53 | A" | 0.000 | 9.182 eV |
| ▸ | S54 | A' | 0.101 | 9.235 eV |
| ▸ | S55 | A" | 0.001 | 9.287 eV |
| ▸ | S56 | A" | 0.000 | 9.294 eV |
| ▸ | S57 | A" | 0.000 | 9.414 eV |
| ▸ | S58 | A" | 0.000 | 9.428 eV |
| ▸ | S59 | A" | 0.001 | 9.488 eV |
| ▸ | S60 | A" | 0.003 | 9.518 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.52
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:49:38
Added 2026-09-10 20:00:53
Legacy ID None
System
Full Name 3,4-Dichlorodibenzofuran
Short Name 3,4-dichlorodibenzofuran
PubChem CID 56780
Formula C12H6Cl2O
Mass 237.1 u
Point Group Cs
Orientation yx
Aliases
3,4-dichlorodibenzo[b,d]furan
5,6-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
PCDF 17
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 |
|---|---|---|---|---|---|---|---|
| 1327 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix