TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.290 | 3.673 eV |
| ▸ | S2 | A' | 0.082 | 3.884 eV |
| ▸ | S3 | A" | 0.002 | 4.555 eV |
| ▸ | S4 | A' | 0.055 | 4.717 eV |
| ▸ | S5 | A' | 0.223 | 4.894 eV |
| ▸ | S6 | A' | 0.057 | 4.928 eV |
| ▸ | S7 | A' | 0.950 | 5.164 eV |
| ▸ | S8 | A' | 0.144 | 5.368 eV |
| ▸ | S9 | A" | 0.000 | 5.437 eV |
| ▸ | S10 | A' | 0.178 | 5.456 eV |
| ▸ | S11 | A' | 0.661 | 5.666 eV |
| ▸ | S12 | A' | 0.239 | 5.756 eV |
| ▸ | S13 | A' | 0.059 | 6.028 eV |
| ▸ | S14 | A" | 0.001 | 6.194 eV |
| ▸ | S15 | A' | 0.310 | 6.330 eV |
| ▸ | S16 | A' | 0.075 | 6.471 eV |
| ▸ | S17 | A' | 0.082 | 6.494 eV |
| ▸ | S18 | A" | 0.000 | 6.567 eV |
| ▸ | S19 | A' | 0.072 | 6.678 eV |
| ▸ | S20 | A" | 0.000 | 6.712 eV |
| ▸ | S21 | A" | 0.000 | 6.742 eV |
| ▸ | S22 | A' | 0.053 | 6.747 eV |
| ▸ | S23 | A' | 0.256 | 6.867 eV |
| ▸ | S24 | A" | 0.000 | 6.937 eV |
| ▸ | S25 | A' | 0.650 | 6.985 eV |
| ▸ | S26 | A' | 0.081 | 7.058 eV |
| ▸ | S27 | A' | 0.232 | 7.116 eV |
| ▸ | S28 | A" | 0.001 | 7.227 eV |
| ▸ | S29 | A" | 0.000 | 7.274 eV |
| ▸ | S30 | A' | 0.060 | 7.331 eV |
| ▸ | S31 | A' | 0.336 | 7.412 eV |
| ▸ | S32 | A" | 0.000 | 7.451 eV |
| ▸ | S33 | A" | 0.000 | 7.466 eV |
| ▸ | S34 | A" | 0.000 | 7.477 eV |
| ▸ | S35 | A" | 0.000 | 7.520 eV |
| ▸ | S36 | A' | 0.107 | 7.582 eV |
| ▸ | S37 | A" | 0.000 | 7.664 eV |
| ▸ | S38 | A' | 0.014 | 7.666 eV |
| ▸ | S39 | A" | 0.000 | 7.701 eV |
| ▸ | S40 | A" | 0.000 | 7.771 eV |
| ▸ | S41 | A" | 0.000 | 7.818 eV |
| ▸ | S42 | A' | 0.355 | 7.826 eV |
| ▸ | S43 | A' | 0.059 | 7.874 eV |
| ▸ | S44 | A" | 0.006 | 7.880 eV |
| ▸ | S45 | A" | 0.001 | 7.899 eV |
| ▸ | S46 | A" | 0.000 | 7.920 eV |
| ▸ | S47 | A' | 0.698 | 7.971 eV |
| ▸ | S48 | A" | 0.000 | 8.054 eV |
| ▸ | S49 | A" | 0.000 | 8.106 eV |
| ▸ | S50 | A" | 0.009 | 8.125 eV |
| ▸ | S51 | A' | 0.001 | 8.149 eV |
| ▸ | S52 | A' | 0.067 | 8.217 eV |
| ▸ | S53 | A' | 0.252 | 8.229 eV |
| ▸ | S54 | A" | 0.005 | 8.260 eV |
| ▸ | S55 | A" | 0.004 | 8.270 eV |
| ▸ | S56 | A' | 0.043 | 8.324 eV |
| ▸ | S57 | A" | 0.002 | 8.331 eV |
| ▸ | S58 | A' | 0.099 | 8.372 eV |
| ▸ | S59 | A" | 0.000 | 8.384 eV |
| ▸ | S60 | A" | 0.000 | 8.391 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21360.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:21:25
Added 2026-09-10 09:20:07
Legacy ID None
System
Full Name Pyreno[1,2-b]pyridine
Short Name 10-azabenzo(a)pyrene
PubChem CID 12435805
Formula C19H11N
Mass 253.3 u
Point Group Cs
Orientation xy
Aliases
10-Azabenzo[a]pyrene
Phenaleno[1,9-gh]quinoline
Pyrenoline
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 |
|---|---|---|---|---|---|---|---|
| 1090 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix