TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.260 | 2.958 eV |
| ▸ | S2 | Bg | 0.000 | 3.890 eV |
| ▸ | S3 | Bu | 0.000 | 4.057 eV |
| ▸ | S4 | Ag | 0.000 | 4.060 eV |
| ▸ | S5 | Bg | 0.000 | 4.133 eV |
| ▸ | S6 | Au | 0.068 | 4.148 eV |
| ▸ | S7 | Ag | 0.000 | 4.272 eV |
| ▸ | S8 | Bu | 0.000 | 4.277 eV |
| ▸ | S9 | Bg | 0.000 | 4.399 eV |
| ▸ | S10 | Ag | 0.000 | 4.467 eV |
| ▸ | S11 | Bg | 0.000 | 4.578 eV |
| ▸ | S12 | Au | 0.000 | 4.598 eV |
| ▸ | S13 | Ag | 0.000 | 4.606 eV |
| ▸ | S14 | Bg | 0.000 | 4.769 eV |
| ▸ | S15 | Bu | 0.000 | 4.880 eV |
| ▸ | S16 | Ag | 0.000 | 4.887 eV |
| ▸ | S17 | Au | 0.008 | 5.047 eV |
| ▸ | S18 | Bg | 0.000 | 5.301 eV |
| ▸ | S19 | Bu | 0.134 | 5.391 eV |
| ▸ | S20 | Ag | 0.000 | 5.394 eV |
| ▸ | S21 | Bu | 0.000 | 5.630 eV |
| ▸ | S22 | Au | 0.453 | 5.636 eV |
| ▸ | S23 | Au | 0.012 | 5.784 eV |
| ▸ | S24 | Ag | 0.000 | 5.800 eV |
| ▸ | S25 | Bg | 0.000 | 5.826 eV |
| ▸ | S26 | Ag | 0.000 | 5.902 eV |
| ▸ | S27 | Au | 0.001 | 5.914 eV |
| ▸ | S28 | Bu | 0.009 | 5.934 eV |
| ▸ | S29 | Ag | 0.000 | 5.937 eV |
| ▸ | S30 | Bg | 0.000 | 5.999 eV |
| ▸ | S31 | Au | 0.024 | 6.002 eV |
| ▸ | S32 | Bu | 0.328 | 6.042 eV |
| ▸ | S33 | Bu | 0.426 | 6.120 eV |
| ▸ | S34 | Bu | 0.031 | 6.153 eV |
| ▸ | S35 | Bg | 0.000 | 6.156 eV |
| ▸ | S36 | Au | 0.000 | 6.158 eV |
| ▸ | S37 | Ag | 0.000 | 6.158 eV |
| ▸ | S38 | Au | 0.258 | 6.227 eV |
| ▸ | S39 | Bu | 0.177 | 6.248 eV |
| ▸ | S40 | Ag | 0.000 | 6.252 eV |
| ▸ | S41 | Au | 0.003 | 6.313 eV |
| ▸ | S42 | Bu | 0.637 | 6.386 eV |
| ▸ | S43 | Bg | 0.000 | 6.469 eV |
| ▸ | S44 | Au | 0.006 | 6.472 eV |
| ▸ | S45 | Bu | 2.201 | 6.493 eV |
| ▸ | S46 | Bg | 0.000 | 6.499 eV |
| ▸ | S47 | Bu | 0.003 | 6.527 eV |
| ▸ | S48 | Ag | 0.000 | 6.533 eV |
| ▸ | S49 | Bu | 0.012 | 6.548 eV |
| ▸ | S50 | Ag | 0.000 | 6.606 eV |
| ▸ | S51 | Au | 0.000 | 6.663 eV |
| ▸ | S52 | Bg | 0.000 | 6.669 eV |
| ▸ | S53 | Bu | 0.130 | 6.670 eV |
| ▸ | S54 | Ag | 0.000 | 6.687 eV |
| ▸ | S55 | Au | 0.177 | 6.695 eV |
| ▸ | S56 | Bu | 0.461 | 6.734 eV |
| ▸ | S57 | Au | 0.003 | 6.735 eV |
| ▸ | S58 | Bg | 0.000 | 6.756 eV |
| ▸ | S59 | Au | 0.306 | 6.766 eV |
| ▸ | S60 | Ag | 0.000 | 6.815 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -69849.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 15:23:06
Added 2026-09-15 10:37:11
Legacy ID None
System
Full Name 7,18-Bis(2,2-difluoro-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Short Name CID59538409
PubChem CID 59538409
Formula C38H14F4N2O8
Mass 702.5 u
Point Group C2h
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2309 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix