TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.227 | 2.960 eV |
| ▸ | S2 | Bg | 0.000 | 3.890 eV |
| ▸ | S3 | Bu | 0.000 | 4.114 eV |
| ▸ | S4 | Ag | 0.000 | 4.118 eV |
| ▸ | S5 | Bg | 0.000 | 4.133 eV |
| ▸ | S6 | Au | 0.069 | 4.148 eV |
| ▸ | S7 | Bg | 0.000 | 4.399 eV |
| ▸ | S8 | Ag | 0.000 | 4.456 eV |
| ▸ | S9 | Bu | 0.000 | 4.464 eV |
| ▸ | S10 | Ag | 0.000 | 4.468 eV |
| ▸ | S11 | Bg | 0.000 | 4.579 eV |
| ▸ | S12 | Au | 0.000 | 4.599 eV |
| ▸ | S13 | Ag | 0.000 | 4.608 eV |
| ▸ | S14 | Bg | 0.000 | 4.769 eV |
| ▸ | S15 | Bu | 0.000 | 4.874 eV |
| ▸ | S16 | Ag | 0.000 | 4.882 eV |
| ▸ | S17 | Au | 0.008 | 5.045 eV |
| ▸ | S18 | Bg | 0.000 | 5.300 eV |
| ▸ | S19 | Bu | 0.056 | 5.538 eV |
| ▸ | S20 | Ag | 0.000 | 5.540 eV |
| ▸ | S21 | Bu | 0.000 | 5.630 eV |
| ▸ | S22 | Au | 0.457 | 5.636 eV |
| ▸ | S23 | Au | 0.010 | 5.786 eV |
| ▸ | S24 | Ag | 0.000 | 5.802 eV |
| ▸ | S25 | Bg | 0.000 | 5.855 eV |
| ▸ | S26 | Ag | 0.000 | 5.902 eV |
| ▸ | S27 | Au | 0.025 | 6.002 eV |
| ▸ | S28 | Bu | 0.262 | 6.041 eV |
| ▸ | S29 | Au | 0.000 | 6.050 eV |
| ▸ | S30 | Bu | 0.018 | 6.056 eV |
| ▸ | S31 | Ag | 0.000 | 6.058 eV |
| ▸ | S32 | Bu | 0.377 | 6.125 eV |
| ▸ | S33 | Bg | 0.000 | 6.156 eV |
| ▸ | S34 | Bg | 0.000 | 6.197 eV |
| ▸ | S35 | Au | 0.256 | 6.228 eV |
| ▸ | S36 | Au | 0.004 | 6.251 eV |
| ▸ | S37 | Bu | 0.020 | 6.278 eV |
| ▸ | S38 | Ag | 0.000 | 6.284 eV |
| ▸ | S39 | Au | 0.003 | 6.315 eV |
| ▸ | S40 | Bu | 0.955 | 6.377 eV |
| ▸ | S41 | Bu | 0.388 | 6.444 eV |
| ▸ | S42 | Ag | 0.000 | 6.454 eV |
| ▸ | S43 | Bg | 0.000 | 6.499 eV |
| ▸ | S44 | Bu | 1.530 | 6.512 eV |
| ▸ | S45 | Bu | 0.008 | 6.531 eV |
| ▸ | S46 | Ag | 0.000 | 6.574 eV |
| ▸ | S47 | Bu | 0.025 | 6.594 eV |
| ▸ | S48 | Ag | 0.000 | 6.614 eV |
| ▸ | S49 | Au | 0.012 | 6.633 eV |
| ▸ | S50 | Bg | 0.000 | 6.642 eV |
| ▸ | S51 | Au | 0.000 | 6.659 eV |
| ▸ | S52 | Bg | 0.000 | 6.662 eV |
| ▸ | S53 | Bu | 0.125 | 6.670 eV |
| ▸ | S54 | Ag | 0.000 | 6.687 eV |
| ▸ | S55 | Au | 0.177 | 6.694 eV |
| ▸ | S56 | Bu | 0.430 | 6.737 eV |
| ▸ | S57 | Au | 0.280 | 6.762 eV |
| ▸ | S58 | Au | 0.022 | 6.816 eV |
| ▸ | S59 | Ag | 0.000 | 6.817 eV |
| ▸ | S60 | Bu | 0.094 | 6.821 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -59585.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 07:26:21
Added 2026-09-15 10:30:08
Legacy ID None
System
Full Name 7,18-Bis(3,4-difluorophenyl)-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 CID58660860
PubChem CID 58660860
Formula C36H14F4N2O4
Mass 614.5 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 |
|---|---|---|---|---|---|---|---|
| 2302 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix