TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.870 | 2.966 eV |
| ▸ | S2 | Ag | 0.000 | 3.797 eV |
| ▸ | S3 | Au | 0.129 | 3.913 eV |
| ▸ | S4 | Ag | 0.000 | 4.052 eV |
| ▸ | S5 | Au | 0.001 | 4.175 eV |
| ▸ | S6 | Ag | 0.000 | 4.181 eV |
| ▸ | S7 | Ag | 0.000 | 4.307 eV |
| ▸ | S8 | Ag | 0.000 | 4.418 eV |
| ▸ | S9 | Ag | 0.000 | 4.591 eV |
| ▸ | S10 | Ag | 0.000 | 4.605 eV |
| ▸ | S11 | Au | 0.000 | 4.644 eV |
| ▸ | S12 | Ag | 0.000 | 4.698 eV |
| ▸ | S13 | Au | 0.033 | 4.926 eV |
| ▸ | S14 | Ag | 0.000 | 5.046 eV |
| ▸ | S15 | Au | 0.128 | 5.103 eV |
| ▸ | S16 | Ag | 0.000 | 5.287 eV |
| ▸ | S17 | Au | 0.253 | 5.297 eV |
| ▸ | S18 | Au | 0.087 | 5.398 eV |
| ▸ | S19 | Au | 0.008 | 5.411 eV |
| ▸ | S20 | Ag | 0.000 | 5.481 eV |
| ▸ | S21 | Ag | 0.000 | 5.516 eV |
| ▸ | S22 | Au | 0.056 | 5.719 eV |
| ▸ | S23 | Ag | 0.000 | 5.777 eV |
| ▸ | S24 | Au | 0.271 | 5.795 eV |
| ▸ | S25 | Ag | 0.000 | 5.837 eV |
| ▸ | S26 | Au | 0.118 | 5.848 eV |
| ▸ | S27 | Au | 0.088 | 5.958 eV |
| ▸ | S28 | Ag | 0.000 | 5.972 eV |
| ▸ | S29 | Au | 0.132 | 6.069 eV |
| ▸ | S30 | Au | 0.048 | 6.103 eV |
| ▸ | S31 | Au | 0.012 | 6.128 eV |
| ▸ | S32 | Ag | 0.000 | 6.134 eV |
| ▸ | S33 | Au | 0.001 | 6.164 eV |
| ▸ | S34 | Ag | 0.000 | 6.177 eV |
| ▸ | S35 | Ag | 0.000 | 6.220 eV |
| ▸ | S36 | Au | 0.435 | 6.229 eV |
| ▸ | S37 | Au | 1.295 | 6.313 eV |
| ▸ | S38 | Au | 0.016 | 6.402 eV |
| ▸ | S39 | Au | 0.063 | 6.437 eV |
| ▸ | S40 | Ag | 0.000 | 6.437 eV |
| ▸ | S41 | Ag | 0.000 | 6.495 eV |
| ▸ | S42 | Au | 0.128 | 6.531 eV |
| ▸ | S43 | Ag | 0.000 | 6.555 eV |
| ▸ | S44 | Au | 0.004 | 6.570 eV |
| ▸ | S45 | Au | 0.124 | 6.628 eV |
| ▸ | S46 | Ag | 0.000 | 6.634 eV |
| ▸ | S47 | Au | 0.340 | 6.647 eV |
| ▸ | S48 | Au | 0.002 | 6.656 eV |
| ▸ | S49 | Ag | 0.000 | 6.676 eV |
| ▸ | S50 | Au | 0.204 | 6.697 eV |
| ▸ | S51 | Ag | 0.000 | 6.737 eV |
| ▸ | S52 | Au | 0.311 | 6.748 eV |
| ▸ | S53 | Au | 0.137 | 6.771 eV |
| ▸ | S54 | Ag | 0.000 | 6.833 eV |
| ▸ | S55 | Ag | 0.000 | 6.849 eV |
| ▸ | S56 | Au | 0.126 | 6.884 eV |
| ▸ | S57 | Ag | 0.000 | 6.891 eV |
| ▸ | S58 | Au | 0.013 | 6.933 eV |
| ▸ | S59 | Ag | 0.000 | 6.939 eV |
| ▸ | S60 | Au | 0.004 | 6.952 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -176276.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:36:58
Added 2026-09-15 10:22:09
Legacy ID None
System
Full Name 11,22-Dibromo-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
Short Name CID56628157
PubChem CID 56628157
Formula C24H8Br2N2O4
Mass 548.1 u
Point Group Ci
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 |
|---|---|---|---|---|---|---|---|
| 2291 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix