TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.524 eV |
| ▸ | S2 | A' | 0.406 | 3.710 eV |
| ▸ | S3 | A' | 0.027 | 3.823 eV |
| ▸ | S4 | A" | 0.000 | 4.585 eV |
| ▸ | S5 | A' | 0.005 | 4.625 eV |
| ▸ | S6 | A' | 0.006 | 4.707 eV |
| ▸ | S7 | A' | 0.047 | 4.898 eV |
| ▸ | S8 | A' | 0.699 | 4.999 eV |
| ▸ | S9 | A' | 0.004 | 5.156 eV |
| ▸ | S10 | A" | 0.000 | 5.194 eV |
| ▸ | S11 | A' | 0.200 | 5.267 eV |
| ▸ | S12 | A' | 0.113 | 5.394 eV |
| ▸ | S13 | A' | 1.239 | 5.475 eV |
| ▸ | S14 | A' | 0.120 | 5.735 eV |
| ▸ | S15 | A" | 0.001 | 5.869 eV |
| ▸ | S16 | A' | 0.025 | 5.984 eV |
| ▸ | S17 | A" | 0.003 | 6.167 eV |
| ▸ | S18 | A' | 0.209 | 6.254 eV |
| ▸ | S19 | A' | 0.158 | 6.343 eV |
| ▸ | S20 | A" | 0.000 | 6.345 eV |
| ▸ | S21 | A' | 0.123 | 6.434 eV |
| ▸ | S22 | A' | 0.019 | 6.464 eV |
| ▸ | S23 | A' | 0.027 | 6.622 eV |
| ▸ | S24 | A" | 0.001 | 6.624 eV |
| ▸ | S25 | A' | 0.149 | 6.752 eV |
| ▸ | S26 | A' | 0.441 | 6.833 eV |
| ▸ | S27 | A' | 0.105 | 6.838 eV |
| ▸ | S28 | A" | 0.005 | 6.882 eV |
| ▸ | S29 | A" | 0.001 | 6.921 eV |
| ▸ | S30 | A' | 0.001 | 6.934 eV |
| ▸ | S31 | A' | 0.555 | 6.958 eV |
| ▸ | S32 | A" | 0.000 | 7.023 eV |
| ▸ | S33 | A" | 0.002 | 7.112 eV |
| ▸ | S34 | A" | 0.001 | 7.166 eV |
| ▸ | S35 | A" | 0.000 | 7.237 eV |
| ▸ | S36 | A' | 0.154 | 7.265 eV |
| ▸ | S37 | A' | 0.022 | 7.273 eV |
| ▸ | S38 | A" | 0.002 | 7.305 eV |
| ▸ | S39 | A" | 0.000 | 7.318 eV |
| ▸ | S40 | A' | 0.332 | 7.418 eV |
| ▸ | S41 | A" | 0.005 | 7.485 eV |
| ▸ | S42 | A' | 0.092 | 7.520 eV |
| ▸ | S43 | A' | 0.307 | 7.564 eV |
| ▸ | S44 | A" | 0.001 | 7.573 eV |
| ▸ | S45 | A" | 0.011 | 7.637 eV |
| ▸ | S46 | A" | 0.004 | 7.649 eV |
| ▸ | S47 | A" | 0.001 | 7.680 eV |
| ▸ | S48 | A' | 0.067 | 7.681 eV |
| ▸ | S49 | A' | 0.308 | 7.799 eV |
| ▸ | S50 | A" | 0.012 | 7.835 eV |
| ▸ | S51 | A" | 0.001 | 7.847 eV |
| ▸ | S52 | A" | 0.053 | 7.877 eV |
| ▸ | S53 | A" | 0.099 | 7.907 eV |
| ▸ | S54 | A' | 0.170 | 7.961 eV |
| ▸ | S55 | A' | 0.094 | 7.971 eV |
| ▸ | S56 | A" | 0.001 | 7.993 eV |
| ▸ | S57 | A' | 0.314 | 8.021 eV |
| ▸ | S58 | A" | 0.001 | 8.022 eV |
| ▸ | S59 | A' | 0.126 | 8.092 eV |
| ▸ | S60 | A" | 0.004 | 8.128 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26488.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:29:32
Added 2026-09-10 20:12:07
Legacy ID None
System
Full Name 6-Nitrobenzo[a]pyrene
Short Name 6-nitrobenzo(a)pyrene
PubChem CID 44374
Formula C20H11NO2
Mass 297.3 u
Point Group Cs
Orientation xy
Aliases
6-nitrobenz[a]pyrene
6-nitrobenzo[pqr]tetraphene
Benzo(a)pyrene, 6-nitro-
Benzo[a]pyrene, 6-nitro-
NITROBENZO(A)PYRENE, 6-
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 |
|---|---|---|---|---|---|---|---|
| 1386 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix