TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.468 | 2.295 eV |
| ▸ | S2 | — | 0.407 | 2.421 eV |
| ▸ | S3 | — | 0.026 | 3.673 eV |
| ▸ | S4 | — | 0.120 | 3.892 eV |
| ▸ | S5 | — | 0.049 | 3.973 eV |
| ▸ | S6 | — | 0.013 | 4.166 eV |
| ▸ | S7 | — | 0.055 | 4.287 eV |
| ▸ | S8 | — | 0.026 | 4.326 eV |
| ▸ | S9 | — | 0.008 | 4.449 eV |
| ▸ | S10 | — | 0.148 | 4.478 eV |
| ▸ | S11 | — | 0.053 | 4.591 eV |
| ▸ | S12 | — | 0.153 | 4.632 eV |
| ▸ | S13 | — | 0.059 | 4.670 eV |
| ▸ | S14 | — | 0.034 | 4.722 eV |
| ▸ | S15 | — | 0.100 | 4.761 eV |
| ▸ | S16 | — | 0.301 | 4.796 eV |
| ▸ | S17 | — | 0.738 | 4.855 eV |
| ▸ | S18 | — | 0.030 | 4.953 eV |
| ▸ | S19 | — | 0.438 | 5.038 eV |
| ▸ | S20 | — | 0.170 | 5.064 eV |
| ▸ | S21 | — | 0.110 | 5.112 eV |
| ▸ | S22 | — | 0.205 | 5.188 eV |
| ▸ | S23 | — | 0.007 | 5.266 eV |
| ▸ | S24 | — | 0.004 | 5.389 eV |
| ▸ | S25 | — | 0.168 | 5.471 eV |
| ▸ | S26 | — | 0.045 | 5.565 eV |
| ▸ | S27 | — | 0.055 | 5.577 eV |
| ▸ | S28 | — | 0.262 | 5.709 eV |
| ▸ | S29 | — | 0.137 | 5.726 eV |
| ▸ | S30 | — | 0.403 | 5.774 eV |
| ▸ | S31 | — | 0.121 | 5.846 eV |
| ▸ | S32 | — | 0.151 | 5.994 eV |
| ▸ | S33 | — | 0.001 | 6.096 eV |
| ▸ | S34 | — | 0.057 | 6.212 eV |
| ▸ | S35 | — | 0.508 | 6.275 eV |
| ▸ | S36 | — | 0.136 | 6.326 eV |
| ▸ | S37 | — | 0.009 | 6.400 eV |
| ▸ | S38 | — | 0.054 | 6.424 eV |
| ▸ | S39 | — | 0.012 | 6.518 eV |
| ▸ | S40 | — | 0.089 | 6.548 eV |
| ▸ | S41 | — | 0.034 | 6.564 eV |
| ▸ | S42 | — | 0.069 | 6.568 eV |
| ▸ | S43 | — | 0.022 | 6.635 eV |
| ▸ | S44 | — | 0.038 | 6.656 eV |
| ▸ | S45 | — | 0.067 | 6.680 eV |
| ▸ | S46 | — | 0.038 | 6.739 eV |
| ▸ | S47 | — | 0.003 | 6.750 eV |
| ▸ | S48 | — | 0.048 | 6.773 eV |
| ▸ | S49 | — | 0.005 | 6.815 eV |
| ▸ | S50 | — | 0.000 | 6.841 eV |
| ▸ | S51 | — | 0.069 | 6.864 eV |
| ▸ | S52 | — | 0.012 | 6.903 eV |
| ▸ | S53 | — | 0.069 | 6.945 eV |
| ▸ | S54 | — | 0.012 | 6.978 eV |
| ▸ | S55 | — | 0.006 | 7.020 eV |
| ▸ | S56 | — | 0.052 | 7.033 eV |
| ▸ | S57 | — | 0.028 | 7.043 eV |
| ▸ | S58 | — | 0.000 | 7.081 eV |
| ▸ | S59 | — | 0.063 | 7.111 eV |
| ▸ | S60 | — | 0.030 | 7.133 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37249.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:10:58
Added 2026-09-14 07:10:22
Legacy ID None
System
Full Name 6,14,24-Trimethyl-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22(27),23,25-tetradecaene
Short Name CID102282866
PubChem CID 102282866
Formula C27H20N6
Mass 428.5 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 |
|---|---|---|---|---|---|---|---|
| 1816 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix