TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.380 | 4.268 eV |
| ▸ | S2 | A' | 0.109 | 4.358 eV |
| ▸ | S3 | A' | 0.044 | 4.677 eV |
| ▸ | S4 | A' | 0.176 | 4.895 eV |
| ▸ | S5 | A' | 1.240 | 5.364 eV |
| ▸ | S6 | A' | 0.172 | 5.512 eV |
| ▸ | S7 | A' | 0.080 | 5.705 eV |
| ▸ | S8 | A' | 0.147 | 5.942 eV |
| ▸ | S9 | A' | 0.140 | 5.997 eV |
| ▸ | S10 | A' | 0.041 | 6.127 eV |
| ▸ | S11 | A' | 0.016 | 6.251 eV |
| ▸ | S12 | A' | 0.193 | 6.326 eV |
| ▸ | S13 | A' | 0.103 | 6.382 eV |
| ▸ | S14 | A' | 0.240 | 6.639 eV |
| ▸ | S15 | A' | 0.877 | 6.652 eV |
| ▸ | S16 | A' | 0.131 | 6.751 eV |
| ▸ | S17 | A' | 0.051 | 6.854 eV |
| ▸ | S18 | A' | 0.018 | 6.922 eV |
| ▸ | S19 | A" | 0.000 | 6.995 eV |
| ▸ | S20 | A" | 0.001 | 7.040 eV |
| ▸ | S21 | A' | 0.153 | 7.044 eV |
| ▸ | S22 | A" | 0.000 | 7.142 eV |
| ▸ | S23 | A" | 0.000 | 7.186 eV |
| ▸ | S24 | A' | 0.562 | 7.207 eV |
| ▸ | S25 | A' | 0.129 | 7.259 eV |
| ▸ | S26 | A" | 0.000 | 7.294 eV |
| ▸ | S27 | A" | 0.001 | 7.364 eV |
| ▸ | S28 | A' | 0.259 | 7.395 eV |
| ▸ | S29 | A" | 0.001 | 7.482 eV |
| ▸ | S30 | A" | 0.001 | 7.491 eV |
| ▸ | S31 | A' | 0.030 | 7.516 eV |
| ▸ | S32 | A" | 0.001 | 7.532 eV |
| ▸ | S33 | A' | 0.013 | 7.643 eV |
| ▸ | S34 | A" | 0.008 | 7.673 eV |
| ▸ | S35 | A" | 0.000 | 7.722 eV |
| ▸ | S36 | A" | 0.000 | 7.740 eV |
| ▸ | S37 | A' | 0.112 | 7.804 eV |
| ▸ | S38 | A" | 0.000 | 7.827 eV |
| ▸ | S39 | A" | 0.001 | 7.893 eV |
| ▸ | S40 | A' | 0.027 | 7.906 eV |
| ▸ | S41 | A" | 0.002 | 7.924 eV |
| ▸ | S42 | A" | 0.000 | 7.962 eV |
| ▸ | S43 | A" | 0.000 | 7.979 eV |
| ▸ | S44 | A' | 0.024 | 7.989 eV |
| ▸ | S45 | A" | 0.002 | 8.054 eV |
| ▸ | S46 | A' | 0.572 | 8.082 eV |
| ▸ | S47 | A" | 0.009 | 8.120 eV |
| ▸ | S48 | A' | 0.081 | 8.226 eV |
| ▸ | S49 | A" | 0.011 | 8.243 eV |
| ▸ | S50 | A" | 0.003 | 8.252 eV |
| ▸ | S51 | A" | 0.001 | 8.310 eV |
| ▸ | S52 | A' | 0.009 | 8.323 eV |
| ▸ | S53 | A' | 0.003 | 8.328 eV |
| ▸ | S54 | A" | 0.000 | 8.346 eV |
| ▸ | S55 | A" | 0.000 | 8.376 eV |
| ▸ | S56 | A' | 0.074 | 8.395 eV |
| ▸ | S57 | A' | 0.036 | 8.423 eV |
| ▸ | S58 | A" | 0.002 | 8.538 eV |
| ▸ | S59 | A" | 0.001 | 8.555 eV |
| ▸ | S60 | A' | 0.064 | 8.572 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22970.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:15:09
Added 2026-09-10 21:22:35
Legacy ID None
System
Full Name Dinaphtho[1,2-b:1',2'-d]furan
Short Name dinaphtho(1,2-b:1',2'-d)furan
PubChem CID 622697
Formula C20H12O
Mass 268.3 u
Point Group Cs
Orientation xy
Aliases
12-oxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{14,19}]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
Dinaphthofuran
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 |
|---|---|---|---|---|---|---|---|
| 1676 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix