TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.070 | 3.259 eV |
| ▸ | S2 | — | 0.073 | 3.467 eV |
| ▸ | S3 | — | 0.000 | 3.593 eV |
| ▸ | S4 | — | 0.000 | 3.943 eV |
| ▸ | S5 | — | 1.567 | 4.124 eV |
| ▸ | S6 | — | 0.903 | 4.151 eV |
| ▸ | S7 | — | 0.217 | 4.259 eV |
| ▸ | S8 | — | 0.000 | 4.330 eV |
| ▸ | S9 | — | 0.009 | 4.355 eV |
| ▸ | S10 | — | 0.000 | 4.375 eV |
| ▸ | S11 | — | 0.018 | 4.550 eV |
| ▸ | S12 | — | 0.000 | 4.606 eV |
| ▸ | S13 | — | 0.135 | 4.637 eV |
| ▸ | S14 | — | 0.043 | 4.699 eV |
| ▸ | S15 | — | 0.108 | 4.741 eV |
| ▸ | S16 | — | 0.000 | 4.794 eV |
| ▸ | S17 | — | 0.000 | 4.843 eV |
| ▸ | S18 | — | 0.000 | 4.971 eV |
| ▸ | S19 | — | 0.469 | 5.009 eV |
| ▸ | S20 | — | 0.160 | 5.049 eV |
| ▸ | S21 | — | 0.098 | 5.115 eV |
| ▸ | S22 | — | 0.000 | 5.128 eV |
| ▸ | S23 | — | 0.000 | 5.158 eV |
| ▸ | S24 | — | 0.080 | 5.181 eV |
| ▸ | S25 | — | 0.000 | 5.254 eV |
| ▸ | S26 | — | 0.000 | 5.311 eV |
| ▸ | S27 | — | 0.155 | 5.321 eV |
| ▸ | S28 | — | 0.028 | 5.368 eV |
| ▸ | S29 | — | 0.000 | 5.444 eV |
| ▸ | S30 | — | 0.000 | 5.484 eV |
| ▸ | S31 | — | 0.000 | 5.630 eV |
| ▸ | S32 | — | 0.001 | 5.639 eV |
| ▸ | S33 | — | 0.095 | 5.647 eV |
| ▸ | S34 | — | 0.000 | 5.664 eV |
| ▸ | S35 | — | 0.151 | 5.664 eV |
| ▸ | S36 | — | 0.000 | 5.692 eV |
| ▸ | S37 | — | 0.000 | 5.714 eV |
| ▸ | S38 | — | 0.032 | 5.737 eV |
| ▸ | S39 | — | 0.019 | 5.778 eV |
| ▸ | S40 | — | 0.002 | 5.814 eV |
| ▸ | S41 | — | 0.001 | 5.850 eV |
| ▸ | S42 | — | 0.000 | 5.876 eV |
| ▸ | S43 | — | 0.000 | 5.912 eV |
| ▸ | S44 | — | 0.000 | 5.946 eV |
| ▸ | S45 | — | 0.997 | 5.962 eV |
| ▸ | S46 | — | 0.000 | 5.997 eV |
| ▸ | S47 | — | 0.864 | 6.025 eV |
| ▸ | S48 | — | 0.000 | 6.199 eV |
| ▸ | S49 | — | 0.809 | 6.215 eV |
| ▸ | S50 | — | 0.015 | 6.255 eV |
| ▸ | S51 | — | 0.003 | 6.263 eV |
| ▸ | S52 | — | 0.144 | 6.290 eV |
| ▸ | S53 | — | 1.318 | 6.319 eV |
| ▸ | S54 | — | 0.005 | 6.326 eV |
| ▸ | S55 | — | 0.189 | 6.336 eV |
| ▸ | S56 | — | 0.087 | 6.374 eV |
| ▸ | S57 | — | 0.000 | 6.411 eV |
| ▸ | S58 | — | 0.000 | 6.416 eV |
| ▸ | S59 | — | 1.784 | 6.435 eV |
| ▸ | S60 | — | 0.001 | 6.558 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48986.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:56:30
Added 2026-09-15 08:57:03
Legacy ID None
System
Full Name 6-N,25-N-dimethyltridecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{27,32}.0^{31,36}.0^{37,42}]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene-6,25-diamine
Short Name CID139258114
PubChem CID 139258114
Formula C44H24N2
Mass 580.7 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2200 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix