TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.090 | 3.502 eV |
| ▸ | S2 | A' | 0.073 | 4.016 eV |
| ▸ | S3 | A" | 0.000 | 4.080 eV |
| ▸ | S4 | A' | 1.039 | 4.444 eV |
| ▸ | S5 | A' | 0.334 | 4.533 eV |
| ▸ | S6 | A" | 0.000 | 4.579 eV |
| ▸ | S7 | A' | 0.043 | 4.810 eV |
| ▸ | S8 | A' | 0.027 | 5.121 eV |
| ▸ | S9 | A' | 0.264 | 5.294 eV |
| ▸ | S10 | A' | 0.003 | 5.494 eV |
| ▸ | S11 | A' | 0.184 | 5.655 eV |
| ▸ | S12 | A' | 0.058 | 5.877 eV |
| ▸ | S13 | A' | 0.061 | 5.903 eV |
| ▸ | S14 | A' | 0.032 | 6.051 eV |
| ▸ | S15 | A' | 0.819 | 6.067 eV |
| ▸ | S16 | A' | 0.045 | 6.205 eV |
| ▸ | S17 | A' | 0.031 | 6.442 eV |
| ▸ | S18 | A" | 0.000 | 6.616 eV |
| ▸ | S19 | A' | 0.020 | 6.741 eV |
| ▸ | S20 | A' | 0.061 | 6.839 eV |
| ▸ | S21 | A' | 0.057 | 6.868 eV |
| ▸ | S22 | A" | 0.000 | 6.890 eV |
| ▸ | S23 | A' | 0.014 | 6.944 eV |
| ▸ | S24 | A" | 0.000 | 6.951 eV |
| ▸ | S25 | A' | 0.222 | 7.007 eV |
| ▸ | S26 | A" | 0.000 | 7.073 eV |
| ▸ | S27 | A" | 0.000 | 7.128 eV |
| ▸ | S28 | A' | 0.026 | 7.138 eV |
| ▸ | S29 | A' | 0.802 | 7.220 eV |
| ▸ | S30 | A' | 0.180 | 7.286 eV |
| ▸ | S31 | A" | 0.000 | 7.290 eV |
| ▸ | S32 | A" | 0.000 | 7.407 eV |
| ▸ | S33 | A" | 0.001 | 7.511 eV |
| ▸ | S34 | A' | 0.191 | 7.572 eV |
| ▸ | S35 | A' | 0.016 | 7.613 eV |
| ▸ | S36 | A" | 0.000 | 7.652 eV |
| ▸ | S37 | A" | 0.000 | 7.693 eV |
| ▸ | S38 | A" | 0.000 | 7.700 eV |
| ▸ | S39 | A' | 0.087 | 7.742 eV |
| ▸ | S40 | A' | 1.014 | 7.766 eV |
| ▸ | S41 | A" | 0.004 | 7.772 eV |
| ▸ | S42 | A" | 0.000 | 7.812 eV |
| ▸ | S43 | A" | 0.005 | 7.894 eV |
| ▸ | S44 | A' | 0.282 | 7.897 eV |
| ▸ | S45 | A" | 0.000 | 7.936 eV |
| ▸ | S46 | A' | 0.241 | 7.947 eV |
| ▸ | S47 | A" | 0.000 | 7.971 eV |
| ▸ | S48 | A' | 0.051 | 8.018 eV |
| ▸ | S49 | A" | 0.000 | 8.058 eV |
| ▸ | S50 | A" | 0.003 | 8.080 eV |
| ▸ | S51 | A' | 0.016 | 8.113 eV |
| ▸ | S52 | A" | 0.000 | 8.113 eV |
| ▸ | S53 | A" | 0.001 | 8.127 eV |
| ▸ | S54 | A" | 0.001 | 8.161 eV |
| ▸ | S55 | A' | 0.028 | 8.165 eV |
| ▸ | S56 | A" | 0.000 | 8.231 eV |
| ▸ | S57 | A' | 0.035 | 8.239 eV |
| ▸ | S58 | A" | 0.012 | 8.361 eV |
| ▸ | S59 | A" | 0.001 | 8.378 eV |
| ▸ | S60 | A' | 0.006 | 8.420 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26429.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:02:41
Added 2026-09-10 20:20:43
Legacy ID None
System
Full Name 8-Nitropyreno[1,2-b]furan
Short Name 8-nitropyreno(1,2-b)furan
PubChem CID 160332
Formula C18H9NO3
Mass 287.3 u
Point Group Cs
Orientation xy
Aliases
4-nitro-3-oxapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
Pyreno(1,2-b)furan, 8-nitro-
Pyreno[1,2-b]furan, 8-nitro-
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 |
|---|---|---|---|---|---|---|---|
| 1426 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix