TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.224 | 2.961 eV |
| ▸ | S2 | Bg | 0.000 | 3.892 eV |
| ▸ | S3 | Bu | 0.000 | 4.117 eV |
| ▸ | S4 | Ag | 0.000 | 4.120 eV |
| ▸ | S5 | Bg | 0.000 | 4.134 eV |
| ▸ | S6 | Au | 0.067 | 4.149 eV |
| ▸ | S7 | Bg | 0.000 | 4.401 eV |
| ▸ | S8 | Ag | 0.000 | 4.447 eV |
| ▸ | S9 | Bu | 0.000 | 4.462 eV |
| ▸ | S10 | Ag | 0.000 | 4.470 eV |
| ▸ | S11 | Bg | 0.000 | 4.566 eV |
| ▸ | S12 | Au | 0.000 | 4.586 eV |
| ▸ | S13 | Ag | 0.000 | 4.622 eV |
| ▸ | S14 | Bg | 0.000 | 4.760 eV |
| ▸ | S15 | Bu | 0.000 | 4.813 eV |
| ▸ | S16 | Ag | 0.000 | 4.814 eV |
| ▸ | S17 | Au | 0.010 | 5.019 eV |
| ▸ | S18 | Bg | 0.000 | 5.280 eV |
| ▸ | S19 | Bu | 0.071 | 5.546 eV |
| ▸ | S20 | Ag | 0.000 | 5.547 eV |
| ▸ | S21 | Bu | 0.000 | 5.633 eV |
| ▸ | S22 | Au | 0.462 | 5.635 eV |
| ▸ | S23 | Au | 0.009 | 5.793 eV |
| ▸ | S24 | Ag | 0.000 | 5.808 eV |
| ▸ | S25 | Bg | 0.000 | 5.859 eV |
| ▸ | S26 | Ag | 0.000 | 5.908 eV |
| ▸ | S27 | Au | 0.022 | 6.002 eV |
| ▸ | S28 | Bu | 0.271 | 6.044 eV |
| ▸ | S29 | Bu | 0.005 | 6.067 eV |
| ▸ | S30 | Ag | 0.000 | 6.070 eV |
| ▸ | S31 | Au | 0.000 | 6.072 eV |
| ▸ | S32 | Bu | 0.345 | 6.126 eV |
| ▸ | S33 | Bg | 0.000 | 6.159 eV |
| ▸ | S34 | Au | 0.246 | 6.230 eV |
| ▸ | S35 | Bg | 0.000 | 6.243 eV |
| ▸ | S36 | Au | 0.009 | 6.254 eV |
| ▸ | S37 | Bu | 0.076 | 6.275 eV |
| ▸ | S38 | Ag | 0.000 | 6.279 eV |
| ▸ | S39 | Au | 0.000 | 6.327 eV |
| ▸ | S40 | Bu | 0.956 | 6.383 eV |
| ▸ | S41 | Bu | 0.549 | 6.454 eV |
| ▸ | S42 | Ag | 0.000 | 6.470 eV |
| ▸ | S43 | Bg | 0.000 | 6.471 eV |
| ▸ | S44 | Bu | 1.305 | 6.517 eV |
| ▸ | S45 | Bu | 0.028 | 6.534 eV |
| ▸ | S46 | Ag | 0.000 | 6.545 eV |
| ▸ | S47 | Bu | 0.004 | 6.553 eV |
| ▸ | S48 | Au | 0.001 | 6.572 eV |
| ▸ | S49 | Bg | 0.000 | 6.590 eV |
| ▸ | S50 | Ag | 0.000 | 6.602 eV |
| ▸ | S51 | Bu | 0.035 | 6.611 eV |
| ▸ | S52 | Ag | 0.000 | 6.617 eV |
| ▸ | S53 | Au | 0.030 | 6.644 eV |
| ▸ | S54 | Bg | 0.000 | 6.657 eV |
| ▸ | S55 | Au | 0.151 | 6.681 eV |
| ▸ | S56 | Bu | 0.552 | 6.724 eV |
| ▸ | S57 | Au | 0.200 | 6.757 eV |
| ▸ | S58 | Bg | 0.000 | 6.794 eV |
| ▸ | S59 | Au | 0.098 | 6.807 eV |
| ▸ | S60 | Bu | 0.013 | 6.816 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -54183.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:12:34
Added 2026-09-15 10:35:14
Legacy ID None
System
Full Name 7,18-Bis(3-fluorophenyl)-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 CID58660872
PubChem CID 58660872
Formula C36H16F2N2O4
Mass 578.5 u
Point Group C2h
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 2307 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix