TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.100 | 4.747 eV |
| ▸ | S2 | A' | 0.395 | 4.878 eV |
| ▸ | S3 | A' | 0.051 | 5.546 eV |
| ▸ | S4 | A' | 0.123 | 6.095 eV |
| ▸ | S5 | A' | 1.072 | 6.229 eV |
| ▸ | S6 | A' | 0.505 | 6.544 eV |
| ▸ | S7 | A" | 0.000 | 6.569 eV |
| ▸ | S8 | A" | 0.000 | 6.576 eV |
| ▸ | S9 | A' | 0.127 | 6.642 eV |
| ▸ | S10 | A' | 0.100 | 6.936 eV |
| ▸ | S11 | A' | 0.394 | 6.984 eV |
| ▸ | S12 | A' | 0.135 | 7.060 eV |
| ▸ | S13 | A" | 0.001 | 7.200 eV |
| ▸ | S14 | A" | 0.001 | 7.222 eV |
| ▸ | S15 | A" | 0.000 | 7.257 eV |
| ▸ | S16 | A" | 0.001 | 7.293 eV |
| ▸ | S17 | A' | 0.035 | 7.510 eV |
| ▸ | S18 | A' | 0.202 | 7.652 eV |
| ▸ | S19 | A" | 0.001 | 7.735 eV |
| ▸ | S20 | A' | 0.022 | 7.810 eV |
| ▸ | S21 | A" | 0.001 | 7.848 eV |
| ▸ | S22 | A' | 0.002 | 7.849 eV |
| ▸ | S23 | A" | 0.000 | 7.878 eV |
| ▸ | S24 | A' | 0.035 | 7.912 eV |
| ▸ | S25 | A" | 0.000 | 7.998 eV |
| ▸ | S26 | A" | 0.001 | 8.009 eV |
| ▸ | S27 | A" | 0.000 | 8.085 eV |
| ▸ | S28 | A" | 0.001 | 8.137 eV |
| ▸ | S29 | A" | 0.000 | 8.140 eV |
| ▸ | S30 | A" | 0.008 | 8.184 eV |
| ▸ | S31 | A' | 0.095 | 8.231 eV |
| ▸ | S32 | A' | 0.000 | 8.240 eV |
| ▸ | S33 | A' | 0.407 | 8.268 eV |
| ▸ | S34 | A' | 0.066 | 8.339 eV |
| ▸ | S35 | A" | 0.000 | 8.422 eV |
| ▸ | S36 | A" | 0.004 | 8.466 eV |
| ▸ | S37 | A" | 0.002 | 8.540 eV |
| ▸ | S38 | A" | 0.001 | 8.559 eV |
| ▸ | S39 | A" | 0.001 | 8.639 eV |
| ▸ | S40 | A" | 0.001 | 8.660 eV |
| ▸ | S41 | A" | 0.001 | 8.707 eV |
| ▸ | S42 | A' | 0.082 | 8.766 eV |
| ▸ | S43 | A" | 0.000 | 8.781 eV |
| ▸ | S44 | A" | 0.000 | 8.837 eV |
| ▸ | S45 | A" | 0.000 | 8.860 eV |
| ▸ | S46 | A' | 0.033 | 8.895 eV |
| ▸ | S47 | A" | 0.000 | 8.908 eV |
| ▸ | S48 | A" | 0.000 | 9.024 eV |
| ▸ | S49 | A" | 0.000 | 9.101 eV |
| ▸ | S50 | A" | 0.001 | 9.153 eV |
| ▸ | S51 | A' | 0.252 | 9.189 eV |
| ▸ | S52 | A" | 0.001 | 9.198 eV |
| ▸ | S53 | A" | 0.001 | 9.236 eV |
| ▸ | S54 | A" | 0.000 | 9.292 eV |
| ▸ | S55 | A" | 0.001 | 9.346 eV |
| ▸ | S56 | A" | 0.000 | 9.371 eV |
| ▸ | S57 | A" | 0.002 | 9.455 eV |
| ▸ | S58 | A" | 0.001 | 9.554 eV |
| ▸ | S59 | A" | 0.000 | 9.562 eV |
| ▸ | S60 | A' | 0.084 | 9.569 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:44:56
Added 2026-09-10 19:49:58
Legacy ID None
System
Full Name 2,7-Dichlorodibenzofuran
Short Name 2,7-dichlorodibenzofuran
PubChem CID 53156
Formula C12H6Cl2O
Mass 237.1 u
Point Group Cs
Orientation yx
Aliases
2,7-dichlorodibenzo[b,d]furan
4,11-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 2,7-dichloro-
PCDF 15
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 |
|---|---|---|---|---|---|---|---|
| 1266 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix