TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.045 | 4.842 eV |
| ▸ | S2 | A' | 0.328 | 5.054 eV |
| ▸ | S3 | A' | 0.031 | 5.584 eV |
| ▸ | S4 | A' | 0.356 | 6.195 eV |
| ▸ | S5 | A' | 0.773 | 6.376 eV |
| ▸ | S6 | A" | 0.000 | 6.638 eV |
| ▸ | S7 | A' | 0.313 | 6.676 eV |
| ▸ | S8 | A' | 0.409 | 6.756 eV |
| ▸ | S9 | A" | 0.001 | 7.065 eV |
| ▸ | S10 | A' | 0.051 | 7.081 eV |
| ▸ | S11 | A' | 0.208 | 7.116 eV |
| ▸ | S12 | A" | 0.000 | 7.159 eV |
| ▸ | S13 | A' | 0.116 | 7.173 eV |
| ▸ | S14 | A' | 0.086 | 7.525 eV |
| ▸ | S15 | A" | 0.004 | 7.639 eV |
| ▸ | S16 | A" | 0.002 | 7.656 eV |
| ▸ | S17 | A" | 0.000 | 7.761 eV |
| ▸ | S18 | A' | 0.035 | 7.787 eV |
| ▸ | S19 | A" | 0.003 | 7.893 eV |
| ▸ | S20 | A' | 0.051 | 7.943 eV |
| ▸ | S21 | A" | 0.000 | 7.999 eV |
| ▸ | S22 | A' | 0.090 | 8.017 eV |
| ▸ | S23 | A" | 0.005 | 8.055 eV |
| ▸ | S24 | A" | 0.000 | 8.133 eV |
| ▸ | S25 | A" | 0.003 | 8.208 eV |
| ▸ | S26 | A' | 0.003 | 8.227 eV |
| ▸ | S27 | A" | 0.005 | 8.229 eV |
| ▸ | S28 | A' | 0.004 | 8.312 eV |
| ▸ | S29 | A" | 0.001 | 8.353 eV |
| ▸ | S30 | A" | 0.001 | 8.378 eV |
| ▸ | S31 | A" | 0.001 | 8.487 eV |
| ▸ | S32 | A" | 0.002 | 8.508 eV |
| ▸ | S33 | A" | 0.006 | 8.534 eV |
| ▸ | S34 | A" | 0.001 | 8.630 eV |
| ▸ | S35 | A' | 0.978 | 8.659 eV |
| ▸ | S36 | A" | 0.000 | 8.669 eV |
| ▸ | S37 | A" | 0.000 | 8.713 eV |
| ▸ | S38 | A" | 0.002 | 8.884 eV |
| ▸ | S39 | A" | 0.001 | 8.939 eV |
| ▸ | S40 | A' | 0.059 | 8.941 eV |
| ▸ | S41 | A' | 0.129 | 9.020 eV |
| ▸ | S42 | A" | 0.001 | 9.033 eV |
| ▸ | S43 | A" | 0.000 | 9.079 eV |
| ▸ | S44 | A' | 0.064 | 9.087 eV |
| ▸ | S45 | A" | 0.001 | 9.106 eV |
| ▸ | S46 | A" | 0.000 | 9.219 eV |
| ▸ | S47 | A" | 0.002 | 9.251 eV |
| ▸ | S48 | A" | 0.000 | 9.281 eV |
| ▸ | S49 | A" | 0.002 | 9.329 eV |
| ▸ | S50 | A" | 0.000 | 9.340 eV |
| ▸ | S51 | A" | 0.000 | 9.348 eV |
| ▸ | S52 | A" | 0.003 | 9.409 eV |
| ▸ | S53 | A" | 0.001 | 9.431 eV |
| ▸ | S54 | A" | 0.001 | 9.464 eV |
| ▸ | S55 | A" | 0.003 | 9.515 eV |
| ▸ | S56 | A" | 0.000 | 9.538 eV |
| ▸ | S57 | A' | 0.058 | 9.613 eV |
| ▸ | S58 | A" | 0.000 | 9.671 eV |
| ▸ | S59 | A" | 0.001 | 9.710 eV |
| ▸ | S60 | A' | 0.043 | 9.750 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27116.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:15:03
Added 2026-09-10 19:23:20
Legacy ID None
System
Full Name 1-Chlorodibenzofuran
Short Name 1-chlorodibenzofuran
PubChem CID 55293
Formula C12H7ClO
Mass 202.6 u
Point Group Cs
Orientation xy
Aliases
1-Chlorodibenzo[b,d]furan
3-chloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
PCDF 1
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 |
|---|---|---|---|---|---|---|---|
| 1125 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix