TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.014 | 3.636 eV |
| ▸ | S2 | A' | 0.000 | 3.950 eV |
| ▸ | S3 | A' | 0.098 | 4.725 eV |
| ▸ | S4 | A" | 0.002 | 4.725 eV |
| ▸ | S5 | A' | 0.065 | 4.749 eV |
| ▸ | S6 | A' | 0.293 | 4.832 eV |
| ▸ | S7 | A' | 0.830 | 4.949 eV |
| ▸ | S8 | A' | 0.769 | 5.023 eV |
| ▸ | S9 | A' | 0.122 | 5.109 eV |
| ▸ | S10 | A" | 0.000 | 5.227 eV |
| ▸ | S11 | A' | 0.067 | 5.230 eV |
| ▸ | S12 | A' | 0.067 | 5.244 eV |
| ▸ | S13 | A' | 0.124 | 5.379 eV |
| ▸ | S14 | A' | 0.005 | 5.735 eV |
| ▸ | S15 | A' | 0.087 | 5.815 eV |
| ▸ | S16 | A' | 0.003 | 5.953 eV |
| ▸ | S17 | A' | 0.005 | 6.129 eV |
| ▸ | S18 | A' | 0.004 | 6.156 eV |
| ▸ | S19 | A' | 0.032 | 6.221 eV |
| ▸ | S20 | A' | 0.015 | 6.384 eV |
| ▸ | S21 | A" | 0.002 | 6.425 eV |
| ▸ | S22 | A' | 0.011 | 6.427 eV |
| ▸ | S23 | A' | 0.014 | 6.518 eV |
| ▸ | S24 | A' | 0.000 | 6.695 eV |
| ▸ | S25 | A" | 0.000 | 6.714 eV |
| ▸ | S26 | A" | 0.000 | 6.742 eV |
| ▸ | S27 | A' | 0.010 | 6.750 eV |
| ▸ | S28 | A" | 0.000 | 6.874 eV |
| ▸ | S29 | A' | 0.017 | 6.875 eV |
| ▸ | S30 | A' | 0.052 | 6.930 eV |
| ▸ | S31 | A" | 0.000 | 6.989 eV |
| ▸ | S32 | A' | 1.078 | 6.996 eV |
| ▸ | S33 | A' | 0.304 | 7.104 eV |
| ▸ | S34 | A" | 0.000 | 7.121 eV |
| ▸ | S35 | A' | 1.447 | 7.126 eV |
| ▸ | S36 | A' | 0.099 | 7.173 eV |
| ▸ | S37 | A" | 0.000 | 7.174 eV |
| ▸ | S38 | A" | 0.000 | 7.220 eV |
| ▸ | S39 | A' | 0.155 | 7.306 eV |
| ▸ | S40 | A" | 0.000 | 7.342 eV |
| ▸ | S41 | A' | 0.521 | 7.349 eV |
| ▸ | S42 | A" | 0.000 | 7.430 eV |
| ▸ | S43 | A" | 0.001 | 7.513 eV |
| ▸ | S44 | A' | 0.981 | 7.587 eV |
| ▸ | S45 | A" | 0.002 | 7.589 eV |
| ▸ | S46 | A" | 0.000 | 7.614 eV |
| ▸ | S47 | A" | 0.001 | 7.626 eV |
| ▸ | S48 | A' | 0.677 | 7.664 eV |
| ▸ | S49 | A" | 0.004 | 7.717 eV |
| ▸ | S50 | A' | 0.012 | 7.742 eV |
| ▸ | S51 | A" | 0.000 | 7.744 eV |
| ▸ | S52 | A' | 0.703 | 7.772 eV |
| ▸ | S53 | A" | 0.000 | 7.773 eV |
| ▸ | S54 | A' | 0.425 | 7.807 eV |
| ▸ | S55 | A" | 0.000 | 7.835 eV |
| ▸ | S56 | A" | 0.002 | 7.845 eV |
| ▸ | S57 | A" | 0.000 | 7.910 eV |
| ▸ | S58 | A' | 0.131 | 7.944 eV |
| ▸ | S59 | A" | 0.000 | 7.951 eV |
| ▸ | S60 | A" | 0.003 | 7.969 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25508.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:43:21
Added 2026-09-10 20:55:49
Legacy ID None
System
Full Name 2-Azaheptacyclo[14.6.2.0^{4,21}.0^{7,20}.0^{10,19}.0^{13,18}.0^{17,22}]tetracosa-1,3,5,7(20),8,10(19),11,13(18),14,16,21,23-dodecaene
Short Name azacoronene
PubChem CID 13734048
Formula C23H11N
Mass 301.3 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1563 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix