TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.810 | 3.539 eV |
| ▸ | S2 | A' | 0.050 | 3.911 eV |
| ▸ | S3 | A" | 0.000 | 4.062 eV |
| ▸ | S4 | A' | 0.034 | 4.480 eV |
| ▸ | S5 | A" | 0.000 | 4.568 eV |
| ▸ | S6 | A' | 0.334 | 4.740 eV |
| ▸ | S7 | A' | 0.001 | 4.821 eV |
| ▸ | S8 | A' | 0.090 | 4.940 eV |
| ▸ | S9 | A' | 0.101 | 5.203 eV |
| ▸ | S10 | A' | 0.259 | 5.444 eV |
| ▸ | S11 | A' | 0.032 | 5.745 eV |
| ▸ | S12 | A' | 0.032 | 5.901 eV |
| ▸ | S13 | A' | 0.447 | 5.980 eV |
| ▸ | S14 | A' | 0.585 | 6.058 eV |
| ▸ | S15 | A' | 0.210 | 6.161 eV |
| ▸ | S16 | A' | 0.082 | 6.325 eV |
| ▸ | S17 | A" | 0.000 | 6.410 eV |
| ▸ | S18 | A' | 0.026 | 6.457 eV |
| ▸ | S19 | A' | 0.112 | 6.588 eV |
| ▸ | S20 | A' | 0.005 | 6.762 eV |
| ▸ | S21 | A' | 0.105 | 6.789 eV |
| ▸ | S22 | A" | 0.000 | 6.802 eV |
| ▸ | S23 | A" | 0.000 | 6.896 eV |
| ▸ | S24 | A' | 0.324 | 6.934 eV |
| ▸ | S25 | A" | 0.002 | 7.034 eV |
| ▸ | S26 | A' | 0.014 | 7.040 eV |
| ▸ | S27 | A' | 0.758 | 7.130 eV |
| ▸ | S28 | A" | 0.004 | 7.224 eV |
| ▸ | S29 | A" | 0.000 | 7.333 eV |
| ▸ | S30 | A' | 0.152 | 7.344 eV |
| ▸ | S31 | A" | 0.001 | 7.454 eV |
| ▸ | S32 | A" | 0.000 | 7.462 eV |
| ▸ | S33 | A' | 0.014 | 7.479 eV |
| ▸ | S34 | A' | 0.360 | 7.546 eV |
| ▸ | S35 | A" | 0.000 | 7.571 eV |
| ▸ | S36 | A' | 0.002 | 7.625 eV |
| ▸ | S37 | A" | 0.000 | 7.643 eV |
| ▸ | S38 | A" | 0.000 | 7.670 eV |
| ▸ | S39 | A' | 0.856 | 7.731 eV |
| ▸ | S40 | A' | 0.118 | 7.801 eV |
| ▸ | S41 | A" | 0.000 | 7.805 eV |
| ▸ | S42 | A" | 0.001 | 7.864 eV |
| ▸ | S43 | A" | 0.000 | 7.882 eV |
| ▸ | S44 | A" | 0.003 | 7.897 eV |
| ▸ | S45 | A' | 0.162 | 7.912 eV |
| ▸ | S46 | A" | 0.000 | 7.969 eV |
| ▸ | S47 | A" | 0.000 | 8.018 eV |
| ▸ | S48 | A' | 0.155 | 8.025 eV |
| ▸ | S49 | A' | 0.005 | 8.055 eV |
| ▸ | S50 | A" | 0.000 | 8.075 eV |
| ▸ | S51 | A' | 0.008 | 8.097 eV |
| ▸ | S52 | A" | 0.001 | 8.112 eV |
| ▸ | S53 | A" | 0.001 | 8.116 eV |
| ▸ | S54 | A' | 0.120 | 8.149 eV |
| ▸ | S55 | A" | 0.000 | 8.232 eV |
| ▸ | S56 | A' | 0.071 | 8.243 eV |
| ▸ | S57 | A' | 0.001 | 8.262 eV |
| ▸ | S58 | A" | 0.005 | 8.265 eV |
| ▸ | S59 | A" | 0.006 | 8.315 eV |
| ▸ | S60 | A" | 0.002 | 8.374 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26429.41
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:00:50
Added 2026-09-10 20:20:57
Legacy ID None
System
Full Name 8-Nitropyreno[2,1-b]furan
Short Name 8-nitropyreno(2,1-b)furan
PubChem CID 160334
Formula C18H9NO3
Mass 287.3 u
Point Group Cs
Orientation xy
Aliases
4-nitro-5-oxapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene
NITRO-8 PYRENOFURANNE
Pyreno(2,1-b)furan, 8-nitro-
Pyreno[2,1-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 |
|---|---|---|---|---|---|---|---|
| 1427 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix