TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 1.228 | 2.961 eV |
| ▸ | S2 | Bg | 0.000 | 3.890 eV |
| ▸ | S3 | Bg | 0.000 | 4.123 eV |
| ▸ | S4 | Bu | 0.065 | 4.145 eV |
| ▸ | S5 | Bu | 0.006 | 4.186 eV |
| ▸ | S6 | Bg | 0.000 | 4.188 eV |
| ▸ | S7 | Bg | 0.000 | 4.387 eV |
| ▸ | S8 | Ag | 0.000 | 4.472 eV |
| ▸ | S9 | Ag | 0.000 | 4.562 eV |
| ▸ | S10 | Au | 0.000 | 4.575 eV |
| ▸ | S11 | Ag | 0.000 | 4.616 eV |
| ▸ | S12 | Ag | 0.000 | 4.661 eV |
| ▸ | S13 | Au | 0.000 | 4.675 eV |
| ▸ | S14 | Bg | 0.000 | 4.683 eV |
| ▸ | S15 | Bu | 0.008 | 4.711 eV |
| ▸ | S16 | Bg | 0.000 | 4.881 eV |
| ▸ | S17 | Bu | 0.000 | 5.203 eV |
| ▸ | S18 | Bg | 0.000 | 5.393 eV |
| ▸ | S19 | Bg | 0.003 | 5.553 eV |
| ▸ | S20 | Bu | 0.026 | 5.553 eV |
| ▸ | S21 | Au | 0.000 | 5.622 eV |
| ▸ | S22 | Bu | 0.429 | 5.643 eV |
| ▸ | S23 | Bu | 0.028 | 5.762 eV |
| ▸ | S24 | Bg | 0.000 | 5.808 eV |
| ▸ | S25 | Ag | 0.000 | 5.878 eV |
| ▸ | S26 | Ag | 0.000 | 5.890 eV |
| ▸ | S27 | Bu | 0.020 | 5.998 eV |
| ▸ | S28 | Au | 0.376 | 6.051 eV |
| ▸ | S29 | Au | 0.493 | 6.082 eV |
| ▸ | S30 | Bg | 0.000 | 6.130 eV |
| ▸ | S31 | Au | 0.113 | 6.131 eV |
| ▸ | S32 | Bu | 0.002 | 6.133 eV |
| ▸ | S33 | Bg | 0.000 | 6.162 eV |
| ▸ | S34 | Bu | 0.261 | 6.222 eV |
| ▸ | S35 | Bu | 0.013 | 6.304 eV |
| ▸ | S36 | Au | 1.023 | 6.324 eV |
| ▸ | S37 | Ag | 0.000 | 6.334 eV |
| ▸ | S38 | Bg | 0.000 | 6.389 eV |
| ▸ | S39 | Bu | 0.001 | 6.391 eV |
| ▸ | S40 | Au | 0.022 | 6.398 eV |
| ▸ | S41 | Ag | 0.000 | 6.418 eV |
| ▸ | S42 | Au | 0.007 | 6.421 eV |
| ▸ | S43 | Bg | 0.000 | 6.465 eV |
| ▸ | S44 | Bu | 0.007 | 6.495 eV |
| ▸ | S45 | Ag | 0.000 | 6.508 eV |
| ▸ | S46 | Au | 1.547 | 6.528 eV |
| ▸ | S47 | Bu | 0.000 | 6.538 eV |
| ▸ | S48 | Au | 0.085 | 6.548 eV |
| ▸ | S49 | Ag | 0.000 | 6.551 eV |
| ▸ | S50 | Bg | 0.000 | 6.559 eV |
| ▸ | S51 | Bu | 0.001 | 6.563 eV |
| ▸ | S52 | Ag | 0.000 | 6.609 eV |
| ▸ | S53 | Au | 0.543 | 6.716 eV |
| ▸ | S54 | Bu | 0.347 | 6.740 eV |
| ▸ | S55 | Au | 0.030 | 6.742 eV |
| ▸ | S56 | Ag | 0.000 | 6.753 eV |
| ▸ | S57 | Bu | 0.251 | 6.760 eV |
| ▸ | S58 | Au | 0.640 | 6.821 eV |
| ▸ | S59 | Bu | 0.004 | 6.861 eV |
| ▸ | S60 | Ag | 0.000 | 6.874 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -59586.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 06:33:32
Added 2026-09-15 09:45:13
Legacy ID None
System
Full Name 7,18-Bis(2,6-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 CID153390188
PubChem CID 153390188
Formula C36H14F4N2O4
Mass 614.5 u
Point Group C2h
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 2255 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix