TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.049 | 3.428 eV |
| ▸ | S2 | A' | 0.221 | 3.763 eV |
| ▸ | S3 | A" | 0.000 | 4.100 eV |
| ▸ | S4 | A' | 0.178 | 4.430 eV |
| ▸ | S5 | A" | 0.000 | 4.614 eV |
| ▸ | S6 | A' | 0.260 | 4.715 eV |
| ▸ | S7 | A' | 1.444 | 4.858 eV |
| ▸ | S8 | A' | 0.092 | 4.971 eV |
| ▸ | S9 | A' | 0.281 | 5.002 eV |
| ▸ | S10 | A' | 0.023 | 5.237 eV |
| ▸ | S11 | A' | 0.115 | 5.326 eV |
| ▸ | S12 | A' | 0.007 | 5.514 eV |
| ▸ | S13 | A' | 0.271 | 5.579 eV |
| ▸ | S14 | A' | 0.044 | 5.853 eV |
| ▸ | S15 | A' | 0.019 | 5.947 eV |
| ▸ | S16 | A' | 0.300 | 6.092 eV |
| ▸ | S17 | A' | 0.128 | 6.286 eV |
| ▸ | S18 | A' | 0.026 | 6.356 eV |
| ▸ | S19 | A" | 0.000 | 6.375 eV |
| ▸ | S20 | A' | 0.010 | 6.477 eV |
| ▸ | S21 | A' | 0.013 | 6.572 eV |
| ▸ | S22 | A' | 0.020 | 6.698 eV |
| ▸ | S23 | A" | 0.000 | 6.740 eV |
| ▸ | S24 | A" | 0.000 | 6.759 eV |
| ▸ | S25 | A' | 0.208 | 6.799 eV |
| ▸ | S26 | A" | 0.000 | 6.830 eV |
| ▸ | S27 | A" | 0.000 | 6.850 eV |
| ▸ | S28 | A' | 0.932 | 6.867 eV |
| ▸ | S29 | A' | 0.226 | 6.917 eV |
| ▸ | S30 | A' | 0.071 | 6.954 eV |
| ▸ | S31 | A" | 0.002 | 6.985 eV |
| ▸ | S32 | A" | 0.000 | 7.027 eV |
| ▸ | S33 | A' | 0.082 | 7.135 eV |
| ▸ | S34 | A" | 0.000 | 7.136 eV |
| ▸ | S35 | A' | 0.223 | 7.182 eV |
| ▸ | S36 | A" | 0.001 | 7.198 eV |
| ▸ | S37 | A' | 0.003 | 7.283 eV |
| ▸ | S38 | A' | 0.141 | 7.325 eV |
| ▸ | S39 | A" | 0.000 | 7.344 eV |
| ▸ | S40 | A' | 0.183 | 7.387 eV |
| ▸ | S41 | A' | 0.025 | 7.523 eV |
| ▸ | S42 | A" | 0.000 | 7.552 eV |
| ▸ | S43 | A" | 0.001 | 7.599 eV |
| ▸ | S44 | A" | 0.000 | 7.617 eV |
| ▸ | S45 | A' | 0.083 | 7.625 eV |
| ▸ | S46 | A" | 0.000 | 7.683 eV |
| ▸ | S47 | A' | 0.107 | 7.715 eV |
| ▸ | S48 | A" | 0.000 | 7.717 eV |
| ▸ | S49 | A" | 0.000 | 7.740 eV |
| ▸ | S50 | A" | 0.000 | 7.761 eV |
| ▸ | S51 | A' | 0.216 | 7.870 eV |
| ▸ | S52 | A' | 0.429 | 7.888 eV |
| ▸ | S53 | A" | 0.001 | 7.902 eV |
| ▸ | S54 | A" | 0.000 | 7.973 eV |
| ▸ | S55 | A' | 0.108 | 7.996 eV |
| ▸ | S56 | A" | 0.001 | 8.017 eV |
| ▸ | S57 | A" | 0.001 | 8.060 eV |
| ▸ | S58 | A' | 0.398 | 8.072 eV |
| ▸ | S59 | A" | 0.000 | 8.103 eV |
| ▸ | S60 | A" | 0.001 | 8.146 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26489.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:23:46
Added 2026-09-10 19:43:55
Legacy ID None
System
Full Name 2-Nitrobenzo[a]pyrene
Short Name 2-nitrobenzo[a]pyrene
PubChem CID 154510
Formula C20H11NO2
Mass 297.3 u
Point Group Cs
Orientation xy
Aliases
2-Nitrobenzo[pqr]tetraphene
Benzo(a)pyrene, 2-nitro-
Benzo[a]pyrene, 2-nitro-
Nitrobenzo[a]pyrene, 2-
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 |
|---|---|---|---|---|---|---|---|
| 1238 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix