TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.422 | 2.266 eV |
| ▸ | S2 | — | 0.238 | 2.588 eV |
| ▸ | S3 | — | 0.006 | 3.141 eV |
| ▸ | S4 | — | 0.055 | 3.739 eV |
| ▸ | S5 | — | 0.006 | 4.049 eV |
| ▸ | S6 | — | 0.061 | 4.195 eV |
| ▸ | S7 | — | 0.170 | 4.246 eV |
| ▸ | S8 | — | 0.001 | 4.325 eV |
| ▸ | S9 | — | 0.018 | 4.362 eV |
| ▸ | S10 | — | 0.057 | 4.442 eV |
| ▸ | S11 | — | 0.061 | 4.463 eV |
| ▸ | S12 | — | 0.010 | 4.547 eV |
| ▸ | S13 | — | 0.111 | 4.601 eV |
| ▸ | S14 | — | 0.029 | 4.647 eV |
| ▸ | S15 | — | 0.097 | 4.671 eV |
| ▸ | S16 | — | 0.123 | 4.741 eV |
| ▸ | S17 | — | 0.078 | 4.777 eV |
| ▸ | S18 | — | 0.151 | 4.918 eV |
| ▸ | S19 | — | 0.097 | 5.026 eV |
| ▸ | S20 | — | 0.367 | 5.137 eV |
| ▸ | S21 | — | 0.170 | 5.221 eV |
| ▸ | S22 | — | 0.028 | 5.228 eV |
| ▸ | S23 | — | 0.621 | 5.355 eV |
| ▸ | S24 | — | 0.069 | 5.397 eV |
| ▸ | S25 | — | 0.081 | 5.421 eV |
| ▸ | S26 | — | 0.028 | 5.459 eV |
| ▸ | S27 | — | 0.044 | 5.522 eV |
| ▸ | S28 | — | 0.012 | 5.584 eV |
| ▸ | S29 | — | 0.066 | 5.663 eV |
| ▸ | S30 | — | 0.331 | 5.732 eV |
| ▸ | S31 | — | 0.279 | 5.750 eV |
| ▸ | S32 | — | 0.200 | 5.788 eV |
| ▸ | S33 | — | 0.081 | 5.842 eV |
| ▸ | S34 | — | 0.002 | 5.869 eV |
| ▸ | S35 | — | 0.018 | 5.948 eV |
| ▸ | S36 | — | 0.049 | 6.068 eV |
| ▸ | S37 | — | 0.340 | 6.095 eV |
| ▸ | S38 | — | 0.050 | 6.153 eV |
| ▸ | S39 | — | 0.004 | 6.196 eV |
| ▸ | S40 | — | 0.055 | 6.215 eV |
| ▸ | S41 | — | 0.002 | 6.295 eV |
| ▸ | S42 | — | 0.011 | 6.303 eV |
| ▸ | S43 | — | 0.023 | 6.338 eV |
| ▸ | S44 | — | 0.178 | 6.362 eV |
| ▸ | S45 | — | 0.068 | 6.420 eV |
| ▸ | S46 | — | 0.034 | 6.457 eV |
| ▸ | S47 | — | 0.115 | 6.547 eV |
| ▸ | S48 | — | 0.005 | 6.549 eV |
| ▸ | S49 | — | 0.026 | 6.574 eV |
| ▸ | S50 | — | 0.042 | 6.603 eV |
| ▸ | S51 | — | 0.078 | 6.627 eV |
| ▸ | S52 | — | 0.035 | 6.650 eV |
| ▸ | S53 | — | 0.042 | 6.705 eV |
| ▸ | S54 | — | 0.003 | 6.729 eV |
| ▸ | S55 | — | 0.052 | 6.750 eV |
| ▸ | S56 | — | 0.042 | 6.777 eV |
| ▸ | S57 | — | 0.147 | 6.800 eV |
| ▸ | S58 | — | 0.009 | 6.854 eV |
| ▸ | S59 | — | 0.027 | 6.873 eV |
| ▸ | S60 | — | 0.056 | 6.883 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39606.41
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:22:47
Added 2026-09-14 07:11:30
Legacy ID None
System
Full Name 8-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-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene
Short Name CID102464054
PubChem CID 102464054
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 |
|---|---|---|---|---|---|---|---|
| 1818 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix