TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.097 | 4.867 eV |
| ▸ | S2 | A' | 0.403 | 4.933 eV |
| ▸ | S3 | A' | 0.073 | 5.607 eV |
| ▸ | S4 | A' | 0.173 | 6.155 eV |
| ▸ | S5 | A' | 1.136 | 6.444 eV |
| ▸ | S6 | A" | 0.000 | 6.524 eV |
| ▸ | S7 | A' | 0.112 | 6.610 eV |
| ▸ | S8 | A' | 0.307 | 6.778 eV |
| ▸ | S9 | A' | 0.088 | 6.975 eV |
| ▸ | S10 | A' | 0.219 | 7.157 eV |
| ▸ | S11 | A' | 0.277 | 7.166 eV |
| ▸ | S12 | A" | 0.001 | 7.192 eV |
| ▸ | S13 | A" | 0.001 | 7.278 eV |
| ▸ | S14 | A" | 0.002 | 7.493 eV |
| ▸ | S15 | A" | 0.003 | 7.585 eV |
| ▸ | S16 | A" | 0.002 | 7.658 eV |
| ▸ | S17 | A' | 0.103 | 7.684 eV |
| ▸ | S18 | A' | 0.094 | 7.717 eV |
| ▸ | S19 | A" | 0.000 | 7.835 eV |
| ▸ | S20 | A' | 0.062 | 7.900 eV |
| ▸ | S21 | A" | 0.000 | 7.928 eV |
| ▸ | S22 | A' | 0.017 | 7.988 eV |
| ▸ | S23 | A" | 0.000 | 8.035 eV |
| ▸ | S24 | A" | 0.002 | 8.156 eV |
| ▸ | S25 | A" | 0.001 | 8.175 eV |
| ▸ | S26 | A" | 0.011 | 8.211 eV |
| ▸ | S27 | A' | 0.003 | 8.236 eV |
| ▸ | S28 | A" | 0.000 | 8.346 eV |
| ▸ | S29 | A' | 0.023 | 8.379 eV |
| ▸ | S30 | A" | 0.000 | 8.384 eV |
| ▸ | S31 | A" | 0.001 | 8.458 eV |
| ▸ | S32 | A' | 0.546 | 8.510 eV |
| ▸ | S33 | A" | 0.000 | 8.520 eV |
| ▸ | S34 | A" | 0.001 | 8.601 eV |
| ▸ | S35 | A" | 0.000 | 8.619 eV |
| ▸ | S36 | A" | 0.001 | 8.717 eV |
| ▸ | S37 | A" | 0.002 | 8.738 eV |
| ▸ | S38 | A" | 0.000 | 8.766 eV |
| ▸ | S39 | A' | 0.221 | 8.836 eV |
| ▸ | S40 | A" | 0.003 | 8.881 eV |
| ▸ | S41 | A" | 0.001 | 8.914 eV |
| ▸ | S42 | A' | 0.022 | 9.029 eV |
| ▸ | S43 | A" | 0.001 | 9.054 eV |
| ▸ | S44 | A" | 0.001 | 9.118 eV |
| ▸ | S45 | A" | 0.001 | 9.149 eV |
| ▸ | S46 | A' | 0.262 | 9.157 eV |
| ▸ | S47 | A" | 0.002 | 9.202 eV |
| ▸ | S48 | A" | 0.001 | 9.224 eV |
| ▸ | S49 | A" | 0.000 | 9.250 eV |
| ▸ | S50 | A" | 0.000 | 9.315 eV |
| ▸ | S51 | A" | 0.000 | 9.412 eV |
| ▸ | S52 | A" | 0.002 | 9.492 eV |
| ▸ | S53 | A" | 0.000 | 9.571 eV |
| ▸ | S54 | A" | 0.000 | 9.584 eV |
| ▸ | S55 | A" | 0.001 | 9.682 eV |
| ▸ | S56 | A' | 0.061 | 9.708 eV |
| ▸ | S57 | A" | 0.000 | 9.718 eV |
| ▸ | S58 | A" | 0.005 | 9.771 eV |
| ▸ | S59 | A' | 0.014 | 9.804 eV |
| ▸ | S60 | A" | 0.004 | 9.823 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27116.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:18:11
Added 2026-09-10 19:54:23
Legacy ID None
System
Full Name 3-Chlorodibenzofuran
Short Name 3-chlorodibenzofuran
PubChem CID 527713
Formula C12H7ClO
Mass 202.6 u
Point Group Cs
Orientation xy
Aliases
3-Chlorodibenzo[b,d]furan
5-chloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 3-chloro-
PCDF 3
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 |
|---|---|---|---|---|---|---|---|
| 1292 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix