TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.325 | 3.474 eV |
| ▸ | S2 | — | 0.155 | 3.743 eV |
| ▸ | S3 | — | 0.002 | 4.018 eV |
| ▸ | S4 | — | 0.081 | 4.341 eV |
| ▸ | S5 | — | 0.194 | 4.422 eV |
| ▸ | S6 | — | 0.003 | 4.543 eV |
| ▸ | S7 | — | 0.277 | 4.615 eV |
| ▸ | S8 | — | 0.424 | 5.041 eV |
| ▸ | S9 | — | 0.448 | 5.211 eV |
| ▸ | S10 | — | 0.102 | 5.371 eV |
| ▸ | S11 | — | 0.427 | 5.552 eV |
| ▸ | S12 | — | 0.020 | 5.698 eV |
| ▸ | S13 | — | 0.096 | 5.802 eV |
| ▸ | S14 | — | 0.063 | 5.921 eV |
| ▸ | S15 | — | 0.048 | 6.088 eV |
| ▸ | S16 | — | 0.031 | 6.137 eV |
| ▸ | S17 | — | 0.263 | 6.247 eV |
| ▸ | S18 | — | 0.041 | 6.311 eV |
| ▸ | S19 | — | 1.119 | 6.329 eV |
| ▸ | S20 | — | 0.009 | 6.426 eV |
| ▸ | S21 | — | 0.016 | 6.440 eV |
| ▸ | S22 | — | 0.113 | 6.455 eV |
| ▸ | S23 | — | 0.014 | 6.558 eV |
| ▸ | S24 | — | 0.066 | 6.631 eV |
| ▸ | S25 | — | 0.009 | 6.703 eV |
| ▸ | S26 | — | 0.285 | 6.774 eV |
| ▸ | S27 | — | 0.001 | 6.824 eV |
| ▸ | S28 | — | 0.196 | 6.863 eV |
| ▸ | S29 | — | 0.206 | 6.923 eV |
| ▸ | S30 | — | 0.002 | 6.992 eV |
| ▸ | S31 | — | 0.046 | 7.000 eV |
| ▸ | S32 | — | 0.000 | 7.104 eV |
| ▸ | S33 | — | 0.000 | 7.140 eV |
| ▸ | S34 | — | 0.005 | 7.189 eV |
| ▸ | S35 | — | 0.001 | 7.243 eV |
| ▸ | S36 | — | 0.001 | 7.303 eV |
| ▸ | S37 | — | 0.001 | 7.342 eV |
| ▸ | S38 | — | 0.002 | 7.355 eV |
| ▸ | S39 | — | 0.007 | 7.369 eV |
| ▸ | S40 | — | 0.019 | 7.392 eV |
| ▸ | S41 | — | 0.001 | 7.432 eV |
| ▸ | S42 | — | 0.067 | 7.515 eV |
| ▸ | S43 | — | 0.013 | 7.622 eV |
| ▸ | S44 | — | 0.005 | 7.702 eV |
| ▸ | S45 | — | 0.075 | 7.722 eV |
| ▸ | S46 | — | 0.027 | 7.734 eV |
| ▸ | S47 | — | 0.000 | 7.755 eV |
| ▸ | S48 | — | 0.006 | 7.809 eV |
| ▸ | S49 | — | 0.001 | 7.854 eV |
| ▸ | S50 | — | 0.029 | 7.879 eV |
| ▸ | S51 | — | 0.025 | 7.899 eV |
| ▸ | S52 | — | 0.143 | 7.912 eV |
| ▸ | S53 | — | 0.125 | 7.919 eV |
| ▸ | S54 | — | 0.175 | 7.933 eV |
| ▸ | S55 | — | 0.039 | 7.966 eV |
| ▸ | S56 | — | 0.013 | 7.977 eV |
| ▸ | S57 | — | 0.062 | 7.988 eV |
| ▸ | S58 | — | 0.043 | 8.022 eV |
| ▸ | S59 | — | 0.003 | 8.038 eV |
| ▸ | S60 | — | 0.009 | 8.071 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26488.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:31:40
Added 2026-09-10 19:59:07
Legacy ID None
System
Full Name 3-Nitrobenzo[k]fluoranthene
Short Name 3-nitrobenzo[k]fluoranthene
PubChem CID 149915
Formula C20H11NO2
Mass 297.3 u
Point Group C1
Orientation xz
Aliases
Benzo(k)fluoranthene, 3-nitro-
Benzo[k]fluoranthene, 3-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 |
|---|---|---|---|---|---|---|---|
| 1318 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix