TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.228 | 4.541 eV |
| ▸ | S2 | — | 0.028 | 4.816 eV |
| ▸ | S3 | — | 0.016 | 4.965 eV |
| ▸ | S4 | — | 0.019 | 5.002 eV |
| ▸ | S5 | — | 0.055 | 5.222 eV |
| ▸ | S6 | — | 0.054 | 5.440 eV |
| ▸ | S7 | — | 0.005 | 5.715 eV |
| ▸ | S8 | — | 0.190 | 6.025 eV |
| ▸ | S9 | — | 0.075 | 6.135 eV |
| ▸ | S10 | — | 0.846 | 6.272 eV |
| ▸ | S11 | — | 0.041 | 6.313 eV |
| ▸ | S12 | — | 0.031 | 6.427 eV |
| ▸ | S13 | — | 0.643 | 6.467 eV |
| ▸ | S14 | — | 0.050 | 6.491 eV |
| ▸ | S15 | — | 0.160 | 6.595 eV |
| ▸ | S16 | — | 0.202 | 6.643 eV |
| ▸ | S17 | — | 0.041 | 6.817 eV |
| ▸ | S18 | — | 0.257 | 6.832 eV |
| ▸ | S19 | — | 0.034 | 6.916 eV |
| ▸ | S20 | — | 0.005 | 6.974 eV |
| ▸ | S21 | — | 0.021 | 7.018 eV |
| ▸ | S22 | — | 0.106 | 7.047 eV |
| ▸ | S23 | — | 0.010 | 7.141 eV |
| ▸ | S24 | — | 0.197 | 7.145 eV |
| ▸ | S25 | — | 0.115 | 7.249 eV |
| ▸ | S26 | — | 0.009 | 7.259 eV |
| ▸ | S27 | — | 0.076 | 7.314 eV |
| ▸ | S28 | — | 0.122 | 7.348 eV |
| ▸ | S29 | — | 0.005 | 7.407 eV |
| ▸ | S30 | — | 0.007 | 7.416 eV |
| ▸ | S31 | — | 0.205 | 7.517 eV |
| ▸ | S32 | — | 0.004 | 7.526 eV |
| ▸ | S33 | — | 0.046 | 7.546 eV |
| ▸ | S34 | — | 0.023 | 7.585 eV |
| ▸ | S35 | — | 0.011 | 7.605 eV |
| ▸ | S36 | — | 0.032 | 7.629 eV |
| ▸ | S37 | — | 0.001 | 7.652 eV |
| ▸ | S38 | — | 0.001 | 7.680 eV |
| ▸ | S39 | — | 0.013 | 7.693 eV |
| ▸ | S40 | — | 0.013 | 7.734 eV |
| ▸ | S41 | — | 0.012 | 7.818 eV |
| ▸ | S42 | — | 0.000 | 7.884 eV |
| ▸ | S43 | — | 0.003 | 7.893 eV |
| ▸ | S44 | — | 0.020 | 7.940 eV |
| ▸ | S45 | — | 0.041 | 7.961 eV |
| ▸ | S46 | — | 0.006 | 7.984 eV |
| ▸ | S47 | — | 0.024 | 7.993 eV |
| ▸ | S48 | — | 0.008 | 8.023 eV |
| ▸ | S49 | — | 0.137 | 8.037 eV |
| ▸ | S50 | — | 0.002 | 8.074 eV |
| ▸ | S51 | — | 0.023 | 8.112 eV |
| ▸ | S52 | — | 0.002 | 8.121 eV |
| ▸ | S53 | — | 0.032 | 8.162 eV |
| ▸ | S54 | — | 0.026 | 8.179 eV |
| ▸ | S55 | — | 0.029 | 8.242 eV |
| ▸ | S56 | — | 0.006 | 8.244 eV |
| ▸ | S57 | — | 0.019 | 8.265 eV |
| ▸ | S58 | — | 0.002 | 8.279 eV |
| ▸ | S59 | — | 0.026 | 8.321 eV |
| ▸ | S60 | — | 0.004 | 8.330 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30617.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:20:28
Added 2026-09-10 20:43:54
Legacy ID None
System
Full Name N-dibenzofuran-3-yl-1,3-benzodioxole-5-carboxamide
Short Name CID2956928
PubChem CID 2956928
Formula C20H13NO4
Mass 331.3 u
Point Group C1
Orientation xy
Aliases
Benzo[1,3]dioxole-5-carboxylic acid, dibenzofuran-3-ylamide
N-(dibenzo[b,d]furan-3-yl)-1,3-benzodioxole-5-carboxamide
N-dibenzo[b,d]furan-3-yl-1,3-benzodioxole-5-carboxamide
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 |
|---|---|---|---|---|---|---|---|
| 1516 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix