TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.579 | 2.224 eV |
| ▸ | S2 | — | 0.315 | 2.461 eV |
| ▸ | S3 | — | 0.045 | 3.404 eV |
| ▸ | S4 | — | 0.078 | 3.667 eV |
| ▸ | S5 | — | 0.055 | 3.800 eV |
| ▸ | S6 | — | 0.000 | 4.058 eV |
| ▸ | S7 | — | 0.001 | 4.060 eV |
| ▸ | S8 | — | 0.092 | 4.134 eV |
| ▸ | S9 | — | 0.055 | 4.262 eV |
| ▸ | S10 | — | 0.025 | 4.288 eV |
| ▸ | S11 | — | 0.013 | 4.370 eV |
| ▸ | S12 | — | 0.020 | 4.407 eV |
| ▸ | S13 | — | 0.017 | 4.451 eV |
| ▸ | S14 | — | 0.229 | 4.482 eV |
| ▸ | S15 | — | 0.011 | 4.568 eV |
| ▸ | S16 | — | 0.002 | 4.575 eV |
| ▸ | S17 | — | 0.027 | 4.598 eV |
| ▸ | S18 | — | 0.022 | 4.687 eV |
| ▸ | S19 | — | 0.031 | 4.757 eV |
| ▸ | S20 | — | 0.130 | 4.778 eV |
| ▸ | S21 | — | 0.442 | 4.821 eV |
| ▸ | S22 | — | 0.207 | 4.930 eV |
| ▸ | S23 | — | 0.452 | 4.980 eV |
| ▸ | S24 | — | 0.825 | 5.098 eV |
| ▸ | S25 | — | 0.119 | 5.168 eV |
| ▸ | S26 | — | 0.299 | 5.227 eV |
| ▸ | S27 | — | 0.186 | 5.321 eV |
| ▸ | S28 | — | 0.010 | 5.364 eV |
| ▸ | S29 | — | 0.018 | 5.375 eV |
| ▸ | S30 | — | 0.064 | 5.406 eV |
| ▸ | S31 | — | 0.021 | 5.509 eV |
| ▸ | S32 | — | 0.167 | 5.606 eV |
| ▸ | S33 | — | 0.086 | 5.673 eV |
| ▸ | S34 | — | 0.063 | 5.693 eV |
| ▸ | S35 | — | 0.020 | 5.781 eV |
| ▸ | S36 | — | 0.028 | 5.826 eV |
| ▸ | S37 | — | 0.056 | 5.868 eV |
| ▸ | S38 | — | 0.099 | 5.936 eV |
| ▸ | S39 | — | 0.157 | 6.043 eV |
| ▸ | S40 | — | 0.057 | 6.080 eV |
| ▸ | S41 | — | 0.004 | 6.116 eV |
| ▸ | S42 | — | 0.004 | 6.146 eV |
| ▸ | S43 | — | 0.278 | 6.169 eV |
| ▸ | S44 | — | 0.002 | 6.205 eV |
| ▸ | S45 | — | 0.001 | 6.238 eV |
| ▸ | S46 | — | 0.118 | 6.258 eV |
| ▸ | S47 | — | 0.028 | 6.289 eV |
| ▸ | S48 | — | 0.037 | 6.368 eV |
| ▸ | S49 | — | 0.004 | 6.414 eV |
| ▸ | S50 | — | 0.013 | 6.417 eV |
| ▸ | S51 | — | 0.078 | 6.442 eV |
| ▸ | S52 | — | 0.022 | 6.503 eV |
| ▸ | S53 | — | 0.060 | 6.544 eV |
| ▸ | S54 | — | 0.015 | 6.562 eV |
| ▸ | S55 | — | 0.029 | 6.577 eV |
| ▸ | S56 | — | 0.006 | 6.587 eV |
| ▸ | S57 | — | 0.094 | 6.601 eV |
| ▸ | S58 | — | 0.107 | 6.617 eV |
| ▸ | S59 | — | 0.006 | 6.654 eV |
| ▸ | S60 | — | 0.034 | 6.701 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45172.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:51:40
Added 2026-09-14 07:12:04
Legacy ID None
System
Full Name 6,24-Dinitro-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 CID102464055
PubChem CID 102464055
Formula C24H12N8O4
Mass 476.4 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 |
|---|---|---|---|---|---|---|---|
| 1819 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix