TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.001 | 1.600 eV |
| ▸ | S2 | A' | 0.453 | 3.574 eV |
| ▸ | S3 | A' | 0.112 | 3.862 eV |
| ▸ | S4 | A' | 0.021 | 4.588 eV |
| ▸ | S5 | A" | 0.000 | 4.649 eV |
| ▸ | S6 | A' | 0.105 | 4.751 eV |
| ▸ | S7 | A' | 0.164 | 4.858 eV |
| ▸ | S8 | A' | 0.038 | 5.215 eV |
| ▸ | S9 | A" | 0.000 | 5.336 eV |
| ▸ | S10 | A' | 0.082 | 5.462 eV |
| ▸ | S11 | A' | 0.346 | 5.641 eV |
| ▸ | S12 | A' | 0.070 | 5.788 eV |
| ▸ | S13 | A' | 0.417 | 5.958 eV |
| ▸ | S14 | A" | 0.000 | 6.126 eV |
| ▸ | S15 | A' | 0.745 | 6.214 eV |
| ▸ | S16 | A" | 0.000 | 6.297 eV |
| ▸ | S17 | A" | 0.000 | 6.301 eV |
| ▸ | S18 | A' | 0.091 | 6.346 eV |
| ▸ | S19 | A' | 0.007 | 6.377 eV |
| ▸ | S20 | A' | 0.011 | 6.580 eV |
| ▸ | S21 | A' | 0.012 | 6.775 eV |
| ▸ | S22 | A" | 0.000 | 6.783 eV |
| ▸ | S23 | A' | 0.582 | 6.811 eV |
| ▸ | S24 | A" | 0.001 | 6.907 eV |
| ▸ | S25 | A" | 0.000 | 7.092 eV |
| ▸ | S26 | A' | 0.215 | 7.222 eV |
| ▸ | S27 | A" | 0.000 | 7.302 eV |
| ▸ | S28 | A" | 0.000 | 7.338 eV |
| ▸ | S29 | A" | 0.000 | 7.371 eV |
| ▸ | S30 | A' | 0.827 | 7.393 eV |
| ▸ | S31 | A' | 0.160 | 7.488 eV |
| ▸ | S32 | A' | 0.092 | 7.564 eV |
| ▸ | S33 | A" | 0.000 | 7.599 eV |
| ▸ | S34 | A" | 0.000 | 7.631 eV |
| ▸ | S35 | A" | 0.000 | 7.646 eV |
| ▸ | S36 | A' | 0.110 | 7.692 eV |
| ▸ | S37 | A" | 0.001 | 7.803 eV |
| ▸ | S38 | A' | 0.016 | 7.828 eV |
| ▸ | S39 | A" | 0.000 | 7.888 eV |
| ▸ | S40 | A' | 0.122 | 7.893 eV |
| ▸ | S41 | A" | 0.000 | 7.914 eV |
| ▸ | S42 | A" | 0.005 | 7.955 eV |
| ▸ | S43 | A' | 0.698 | 8.008 eV |
| ▸ | S44 | A" | 0.000 | 8.021 eV |
| ▸ | S45 | A' | 0.049 | 8.047 eV |
| ▸ | S46 | A" | 0.001 | 8.062 eV |
| ▸ | S47 | A' | 0.157 | 8.069 eV |
| ▸ | S48 | A" | 0.000 | 8.157 eV |
| ▸ | S49 | A' | 0.400 | 8.195 eV |
| ▸ | S50 | A' | 0.006 | 8.277 eV |
| ▸ | S51 | A" | 0.006 | 8.280 eV |
| ▸ | S52 | A" | 0.005 | 8.301 eV |
| ▸ | S53 | A" | 0.000 | 8.317 eV |
| ▸ | S54 | A" | 0.001 | 8.333 eV |
| ▸ | S55 | A" | 0.000 | 8.382 eV |
| ▸ | S56 | A' | 0.003 | 8.401 eV |
| ▸ | S57 | A" | 0.000 | 8.458 eV |
| ▸ | S58 | A' | 0.025 | 8.470 eV |
| ▸ | S59 | A' | 0.011 | 8.548 eV |
| ▸ | S60 | A" | 0.000 | 8.570 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20262.04
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:42:42
Added 2026-09-10 19:30:31
Legacy ID None
System
Full Name 1-Nitrosopyrene
Short Name 1-nitrosopyrene
PubChem CID 104777
Formula C16H9NO
Mass 231.3 u
Point Group Cs
Orientation xy
Aliases
NITROSOPYRENE, 1-
Pyrene, 1-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 |
|---|---|---|---|---|---|---|---|
| 1162 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix