TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 1.415 eV |
| ▸ | S2 | — | 0.519 | 3.224 eV |
| ▸ | S3 | — | 0.073 | 3.531 eV |
| ▸ | S4 | — | 0.010 | 4.156 eV |
| ▸ | S5 | — | 0.033 | 4.235 eV |
| ▸ | S6 | — | 0.115 | 4.386 eV |
| ▸ | S7 | — | 0.073 | 4.532 eV |
| ▸ | S8 | — | 0.284 | 4.763 eV |
| ▸ | S9 | — | 0.006 | 4.858 eV |
| ▸ | S10 | — | 0.011 | 4.990 eV |
| ▸ | S11 | — | 0.004 | 5.224 eV |
| ▸ | S12 | — | 0.169 | 5.315 eV |
| ▸ | S13 | — | 1.021 | 5.487 eV |
| ▸ | S14 | — | 0.129 | 5.554 eV |
| ▸ | S15 | — | 0.050 | 5.600 eV |
| ▸ | S16 | — | 0.008 | 5.776 eV |
| ▸ | S17 | — | 0.278 | 5.808 eV |
| ▸ | S18 | — | 0.001 | 5.826 eV |
| ▸ | S19 | — | 0.157 | 5.893 eV |
| ▸ | S20 | — | 0.006 | 5.903 eV |
| ▸ | S21 | — | 0.011 | 6.196 eV |
| ▸ | S22 | — | 0.067 | 6.305 eV |
| ▸ | S23 | — | 0.107 | 6.323 eV |
| ▸ | S24 | — | 0.261 | 6.376 eV |
| ▸ | S25 | — | 0.113 | 6.499 eV |
| ▸ | S26 | — | 0.004 | 6.641 eV |
| ▸ | S27 | — | 0.023 | 6.701 eV |
| ▸ | S28 | — | 0.035 | 6.740 eV |
| ▸ | S29 | — | 0.388 | 6.844 eV |
| ▸ | S30 | — | 0.661 | 6.864 eV |
| ▸ | S31 | — | 0.244 | 6.885 eV |
| ▸ | S32 | — | 0.132 | 6.916 eV |
| ▸ | S33 | — | 0.002 | 6.980 eV |
| ▸ | S34 | — | 0.068 | 7.061 eV |
| ▸ | S35 | — | 0.110 | 7.148 eV |
| ▸ | S36 | — | 0.011 | 7.175 eV |
| ▸ | S37 | — | 0.030 | 7.208 eV |
| ▸ | S38 | — | 0.005 | 7.242 eV |
| ▸ | S39 | — | 0.042 | 7.286 eV |
| ▸ | S40 | — | 0.072 | 7.348 eV |
| ▸ | S41 | — | 0.106 | 7.368 eV |
| ▸ | S42 | — | 0.093 | 7.401 eV |
| ▸ | S43 | — | 0.081 | 7.424 eV |
| ▸ | S44 | — | 0.003 | 7.453 eV |
| ▸ | S45 | — | 0.039 | 7.518 eV |
| ▸ | S46 | — | 0.005 | 7.522 eV |
| ▸ | S47 | — | 0.003 | 7.569 eV |
| ▸ | S48 | — | 0.020 | 7.647 eV |
| ▸ | S49 | — | 0.006 | 7.657 eV |
| ▸ | S50 | — | 0.060 | 7.661 eV |
| ▸ | S51 | — | 0.005 | 7.683 eV |
| ▸ | S52 | — | 0.269 | 7.712 eV |
| ▸ | S53 | — | 0.027 | 7.742 eV |
| ▸ | S54 | — | 0.001 | 7.783 eV |
| ▸ | S55 | — | 0.105 | 7.806 eV |
| ▸ | S56 | — | 0.316 | 7.827 eV |
| ▸ | S57 | — | 0.006 | 7.921 eV |
| ▸ | S58 | — | 0.013 | 7.938 eV |
| ▸ | S59 | — | 0.005 | 7.963 eV |
| ▸ | S60 | — | 0.002 | 7.970 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24442.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:41:34
Added 2026-09-10 20:12:23
Legacy ID None
System
Full Name 6-Nitrosobenzo[a]pyrene
Short Name 6-nitrosobenzo(a)pyrene
PubChem CID 119358
Formula C20H11NO
Mass 281.3 u
Point Group C1
Orientation xy
Aliases
6-nitrosobenzo[pqr]tetraphene
Benzo(a)pyrene, 6-nitroso-
Benzo[a]pyrene, 6-nitroso-
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 |
|---|---|---|---|---|---|---|---|
| 1387 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix