TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.035 | 2.487 eV |
| ▸ | S2 | A' | 0.067 | 3.690 eV |
| ▸ | S3 | A' | 0.033 | 4.375 eV |
| ▸ | S4 | A' | 1.375 | 4.786 eV |
| ▸ | S5 | A' | 0.111 | 5.096 eV |
| ▸ | S6 | A' | 0.812 | 5.236 eV |
| ▸ | S7 | A' | 0.014 | 5.552 eV |
| ▸ | S8 | A" | 0.001 | 5.593 eV |
| ▸ | S9 | A' | 0.894 | 5.603 eV |
| ▸ | S10 | A' | 0.008 | 5.962 eV |
| ▸ | S11 | A' | 0.113 | 6.105 eV |
| ▸ | S12 | A' | 0.016 | 6.274 eV |
| ▸ | S13 | A" | 0.000 | 6.287 eV |
| ▸ | S14 | A" | 0.000 | 6.314 eV |
| ▸ | S15 | A' | 0.007 | 6.381 eV |
| ▸ | S16 | A" | 0.001 | 6.491 eV |
| ▸ | S17 | A" | 0.001 | 6.588 eV |
| ▸ | S18 | A' | 0.041 | 6.656 eV |
| ▸ | S19 | A" | 0.000 | 6.733 eV |
| ▸ | S20 | A' | 0.157 | 6.854 eV |
| ▸ | S21 | A' | 0.127 | 6.961 eV |
| ▸ | S22 | A" | 0.004 | 6.969 eV |
| ▸ | S23 | A" | 0.000 | 7.121 eV |
| ▸ | S24 | A" | 0.000 | 7.146 eV |
| ▸ | S25 | A' | 0.263 | 7.151 eV |
| ▸ | S26 | A' | 0.173 | 7.229 eV |
| ▸ | S27 | A" | 0.003 | 7.252 eV |
| ▸ | S28 | A" | 0.002 | 7.333 eV |
| ▸ | S29 | A" | 0.000 | 7.378 eV |
| ▸ | S30 | A" | 0.000 | 7.439 eV |
| ▸ | S31 | A' | 0.117 | 7.472 eV |
| ▸ | S32 | A" | 0.000 | 7.481 eV |
| ▸ | S33 | A" | 0.000 | 7.488 eV |
| ▸ | S34 | A" | 0.001 | 7.526 eV |
| ▸ | S35 | A" | 0.000 | 7.605 eV |
| ▸ | S36 | A" | 0.000 | 7.691 eV |
| ▸ | S37 | A" | 0.002 | 7.721 eV |
| ▸ | S38 | A" | 0.000 | 7.762 eV |
| ▸ | S39 | A' | 0.110 | 7.786 eV |
| ▸ | S40 | A" | 0.001 | 7.793 eV |
| ▸ | S41 | A" | 0.004 | 7.823 eV |
| ▸ | S42 | A' | 0.267 | 7.850 eV |
| ▸ | S43 | A' | 0.111 | 7.916 eV |
| ▸ | S44 | A" | 0.001 | 7.987 eV |
| ▸ | S45 | A" | 0.001 | 8.035 eV |
| ▸ | S46 | A' | 0.066 | 8.060 eV |
| ▸ | S47 | A" | 0.000 | 8.064 eV |
| ▸ | S48 | A" | 0.001 | 8.125 eV |
| ▸ | S49 | A' | 0.007 | 8.178 eV |
| ▸ | S50 | A" | 0.001 | 8.181 eV |
| ▸ | S51 | A" | 0.007 | 8.240 eV |
| ▸ | S52 | A" | 0.000 | 8.282 eV |
| ▸ | S53 | A" | 0.000 | 8.312 eV |
| ▸ | S54 | A' | 0.247 | 8.331 eV |
| ▸ | S55 | A" | 0.000 | 8.371 eV |
| ▸ | S56 | A' | 0.188 | 8.375 eV |
| ▸ | S57 | A" | 0.001 | 8.449 eV |
| ▸ | S58 | A' | 0.048 | 8.472 eV |
| ▸ | S59 | A" | 0.001 | 8.489 eV |
| ▸ | S60 | A" | 0.000 | 8.496 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19317.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:22:36
Added 2026-09-10 20:46:02
Legacy ID None
System
Full Name 2-Methyl-17-azatetracyclo[8.7.0.0^{3,7}.0^{11,16}]heptadeca-1,3,5,7,9,11,13,15-octaene
Short Name CID399411
PubChem CID 399411
Formula C17H13N
Mass 231.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1525 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix