TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.486 | 2.298 eV |
| ▸ | S2 | — | 0.401 | 2.349 eV |
| ▸ | S3 | — | 0.034 | 3.515 eV |
| ▸ | S4 | — | 0.037 | 3.725 eV |
| ▸ | S5 | — | 0.115 | 3.939 eV |
| ▸ | S6 | — | 0.001 | 4.059 eV |
| ▸ | S7 | — | 0.060 | 4.117 eV |
| ▸ | S8 | — | 0.001 | 4.209 eV |
| ▸ | S9 | — | 0.092 | 4.280 eV |
| ▸ | S10 | — | 0.080 | 4.408 eV |
| ▸ | S11 | — | 0.020 | 4.466 eV |
| ▸ | S12 | — | 0.046 | 4.570 eV |
| ▸ | S13 | — | 0.142 | 4.593 eV |
| ▸ | S14 | — | 0.016 | 4.628 eV |
| ▸ | S15 | — | 0.172 | 4.662 eV |
| ▸ | S16 | — | 0.002 | 4.739 eV |
| ▸ | S17 | — | 0.023 | 4.773 eV |
| ▸ | S18 | — | 0.258 | 4.794 eV |
| ▸ | S19 | — | 0.324 | 4.856 eV |
| ▸ | S20 | — | 0.020 | 4.992 eV |
| ▸ | S21 | — | 1.118 | 5.030 eV |
| ▸ | S22 | — | 0.192 | 5.164 eV |
| ▸ | S23 | — | 0.035 | 5.186 eV |
| ▸ | S24 | — | 0.081 | 5.195 eV |
| ▸ | S25 | — | 0.057 | 5.278 eV |
| ▸ | S26 | — | 0.086 | 5.297 eV |
| ▸ | S27 | — | 0.067 | 5.348 eV |
| ▸ | S28 | — | 0.176 | 5.403 eV |
| ▸ | S29 | — | 0.011 | 5.560 eV |
| ▸ | S30 | — | 0.011 | 5.617 eV |
| ▸ | S31 | — | 0.058 | 5.731 eV |
| ▸ | S32 | — | 0.111 | 5.746 eV |
| ▸ | S33 | — | 0.067 | 5.804 eV |
| ▸ | S34 | — | 0.060 | 5.880 eV |
| ▸ | S35 | — | 0.075 | 5.946 eV |
| ▸ | S36 | — | 0.253 | 5.971 eV |
| ▸ | S37 | — | 0.159 | 6.049 eV |
| ▸ | S38 | — | 0.275 | 6.084 eV |
| ▸ | S39 | — | 0.047 | 6.218 eV |
| ▸ | S40 | — | 0.006 | 6.314 eV |
| ▸ | S41 | — | 0.171 | 6.345 eV |
| ▸ | S42 | — | 0.158 | 6.411 eV |
| ▸ | S43 | — | 0.190 | 6.420 eV |
| ▸ | S44 | — | 0.052 | 6.489 eV |
| ▸ | S45 | — | 0.008 | 6.530 eV |
| ▸ | S46 | — | 0.029 | 6.544 eV |
| ▸ | S47 | — | 0.054 | 6.586 eV |
| ▸ | S48 | — | 0.015 | 6.625 eV |
| ▸ | S49 | — | 0.080 | 6.643 eV |
| ▸ | S50 | — | 0.096 | 6.662 eV |
| ▸ | S51 | — | 0.007 | 6.728 eV |
| ▸ | S52 | — | 0.013 | 6.739 eV |
| ▸ | S53 | — | 0.143 | 6.747 eV |
| ▸ | S54 | — | 0.009 | 6.762 eV |
| ▸ | S55 | — | 0.002 | 6.796 eV |
| ▸ | S56 | — | 0.019 | 6.804 eV |
| ▸ | S57 | — | 0.041 | 6.822 eV |
| ▸ | S58 | — | 0.003 | 6.846 eV |
| ▸ | S59 | — | 0.012 | 6.853 eV |
| ▸ | S60 | — | 0.014 | 6.917 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39606.61
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:14:35
Added 2026-09-14 07:10:57
Legacy ID None
System
Full Name 24-Nitro-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(28),2,4,6,8,10,12,14,16,18,20,22(27),23,25-tetradecaene
Short Name CID102464053
PubChem CID 102464053
Formula C24H13N7O2
Mass 431.4 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 |
|---|---|---|---|---|---|---|---|
| 1817 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix