TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.066 | 4.762 eV |
| ▸ | S2 | A' | 0.316 | 4.999 eV |
| ▸ | S3 | A' | 0.017 | 5.620 eV |
| ▸ | S4 | A' | 0.126 | 6.183 eV |
| ▸ | S5 | A' | 1.110 | 6.323 eV |
| ▸ | S6 | A" | 0.000 | 6.539 eV |
| ▸ | S7 | A' | 0.364 | 6.606 eV |
| ▸ | S8 | A' | 0.247 | 6.737 eV |
| ▸ | S9 | A' | 0.209 | 7.037 eV |
| ▸ | S10 | A' | 0.109 | 7.077 eV |
| ▸ | S11 | A" | 0.000 | 7.248 eV |
| ▸ | S12 | A' | 0.249 | 7.261 eV |
| ▸ | S13 | A" | 0.002 | 7.290 eV |
| ▸ | S14 | A' | 0.060 | 7.461 eV |
| ▸ | S15 | A" | 0.004 | 7.594 eV |
| ▸ | S16 | A" | 0.002 | 7.627 eV |
| ▸ | S17 | A" | 0.001 | 7.654 eV |
| ▸ | S18 | A' | 0.147 | 7.743 eV |
| ▸ | S19 | A" | 0.000 | 7.847 eV |
| ▸ | S20 | A" | 0.000 | 7.907 eV |
| ▸ | S21 | A' | 0.035 | 7.977 eV |
| ▸ | S22 | A" | 0.001 | 8.048 eV |
| ▸ | S23 | A" | 0.005 | 8.074 eV |
| ▸ | S24 | A" | 0.003 | 8.091 eV |
| ▸ | S25 | A' | 0.174 | 8.120 eV |
| ▸ | S26 | A" | 0.000 | 8.167 eV |
| ▸ | S27 | A" | 0.001 | 8.210 eV |
| ▸ | S28 | A' | 0.002 | 8.235 eV |
| ▸ | S29 | A' | 0.018 | 8.279 eV |
| ▸ | S30 | A" | 0.000 | 8.329 eV |
| ▸ | S31 | A" | 0.003 | 8.440 eV |
| ▸ | S32 | A" | 0.004 | 8.460 eV |
| ▸ | S33 | A" | 0.001 | 8.489 eV |
| ▸ | S34 | A' | 0.437 | 8.528 eV |
| ▸ | S35 | A" | 0.001 | 8.607 eV |
| ▸ | S36 | A" | 0.000 | 8.742 eV |
| ▸ | S37 | A" | 0.000 | 8.755 eV |
| ▸ | S38 | A" | 0.000 | 8.814 eV |
| ▸ | S39 | A" | 0.000 | 8.867 eV |
| ▸ | S40 | A' | 0.325 | 8.920 eV |
| ▸ | S41 | A' | 0.122 | 8.962 eV |
| ▸ | S42 | A" | 0.001 | 9.022 eV |
| ▸ | S43 | A" | 0.000 | 9.057 eV |
| ▸ | S44 | A" | 0.000 | 9.082 eV |
| ▸ | S45 | A" | 0.000 | 9.141 eV |
| ▸ | S46 | A' | 0.033 | 9.154 eV |
| ▸ | S47 | A" | 0.002 | 9.216 eV |
| ▸ | S48 | A" | 0.000 | 9.277 eV |
| ▸ | S49 | A" | 0.000 | 9.359 eV |
| ▸ | S50 | A" | 0.006 | 9.379 eV |
| ▸ | S51 | A" | 0.001 | 9.402 eV |
| ▸ | S52 | A" | 0.001 | 9.452 eV |
| ▸ | S53 | A" | 0.001 | 9.482 eV |
| ▸ | S54 | A" | 0.000 | 9.651 eV |
| ▸ | S55 | A" | 0.000 | 9.690 eV |
| ▸ | S56 | A' | 0.044 | 9.715 eV |
| ▸ | S57 | A" | 0.006 | 9.721 eV |
| ▸ | S58 | A" | 0.000 | 9.730 eV |
| ▸ | S59 | A' | 0.089 | 9.736 eV |
| ▸ | S60 | A" | 0.001 | 9.763 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27116.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:18:17
Added 2026-09-10 19:39:34
Legacy ID None
System
Full Name 2-Chlorodibenzofuran
Short Name 2-chlorodibenzofuran
PubChem CID 32781
Formula C12H7ClO
Mass 202.6 u
Point Group Cs
Orientation xy
Aliases
2-chlorodibenzo[b,d]furan
4-chloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 2-chloro-
PCDF 2
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 |
|---|---|---|---|---|---|---|---|
| 1210 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix