TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 1.125 | 3.479 eV |
| ▸ | S2 | Bu | 0.033 | 3.530 eV |
| ▸ | S3 | Bu | 0.003 | 3.871 eV |
| ▸ | S4 | Bg | 0.000 | 3.894 eV |
| ▸ | S5 | Bu | 0.004 | 4.439 eV |
| ▸ | S6 | Bg | 0.000 | 4.461 eV |
| ▸ | S7 | Bu | 0.174 | 4.636 eV |
| ▸ | S8 | Ag | 0.000 | 4.687 eV |
| ▸ | S9 | Au | 0.199 | 4.769 eV |
| ▸ | S10 | Ag | 0.000 | 4.791 eV |
| ▸ | S11 | Bg | 0.000 | 4.823 eV |
| ▸ | S12 | Au | 0.003 | 4.869 eV |
| ▸ | S13 | Ag | 0.000 | 4.869 eV |
| ▸ | S14 | Bu | 0.119 | 4.924 eV |
| ▸ | S15 | Au | 3.215 | 5.004 eV |
| ▸ | S16 | Bg | 0.000 | 5.141 eV |
| ▸ | S17 | Bu | 0.093 | 5.173 eV |
| ▸ | S18 | Ag | 0.000 | 5.212 eV |
| ▸ | S19 | Au | 0.002 | 5.304 eV |
| ▸ | S20 | Bg | 0.000 | 5.307 eV |
| ▸ | S21 | Bu | 0.030 | 5.310 eV |
| ▸ | S22 | Bg | 0.000 | 5.376 eV |
| ▸ | S23 | Ag | 0.000 | 5.407 eV |
| ▸ | S24 | Au | 0.067 | 5.471 eV |
| ▸ | S25 | Ag | 0.000 | 5.690 eV |
| ▸ | S26 | Bu | 0.003 | 5.742 eV |
| ▸ | S27 | Bg | 0.000 | 5.846 eV |
| ▸ | S28 | Bg | 0.000 | 5.873 eV |
| ▸ | S29 | Ag | 0.000 | 5.875 eV |
| ▸ | S30 | Bg | 0.000 | 5.988 eV |
| ▸ | S31 | Au | 0.001 | 6.002 eV |
| ▸ | S32 | Au | 0.030 | 6.063 eV |
| ▸ | S33 | Bu | 0.050 | 6.084 eV |
| ▸ | S34 | Au | 0.001 | 6.176 eV |
| ▸ | S35 | Bu | 0.003 | 6.188 eV |
| ▸ | S36 | Bu | 0.007 | 6.215 eV |
| ▸ | S37 | Bg | 0.000 | 6.215 eV |
| ▸ | S38 | Ag | 0.000 | 6.223 eV |
| ▸ | S39 | Bg | 0.000 | 6.259 eV |
| ▸ | S40 | Au | 0.113 | 6.265 eV |
| ▸ | S41 | Bu | 0.002 | 6.305 eV |
| ▸ | S42 | Bg | 0.000 | 6.338 eV |
| ▸ | S43 | Ag | 0.000 | 6.452 eV |
| ▸ | S44 | Au | 0.107 | 6.471 eV |
| ▸ | S45 | Bg | 0.000 | 6.512 eV |
| ▸ | S46 | Ag | 0.000 | 6.529 eV |
| ▸ | S47 | Au | 0.011 | 6.533 eV |
| ▸ | S48 | Ag | 0.000 | 6.578 eV |
| ▸ | S49 | Au | 0.000 | 6.584 eV |
| ▸ | S50 | Bu | 0.033 | 6.604 eV |
| ▸ | S51 | Bu | 0.304 | 6.646 eV |
| ▸ | S52 | Au | 0.167 | 6.752 eV |
| ▸ | S53 | Bu | 0.044 | 6.781 eV |
| ▸ | S54 | Ag | 0.000 | 6.796 eV |
| ▸ | S55 | Au | 2.520 | 6.806 eV |
| ▸ | S56 | Bg | 0.000 | 6.840 eV |
| ▸ | S57 | Ag | 0.000 | 6.902 eV |
| ▸ | S58 | Bg | 0.000 | 6.953 eV |
| ▸ | S59 | Ag | 0.000 | 6.961 eV |
| ▸ | S60 | Au | 0.005 | 6.964 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -52301.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:30:17
Added 2026-09-15 10:19:26
Legacy ID None
System
Full Name 7,18-Bis(2,6-difluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
Short Name CID51032294
PubChem CID 51032294
Formula C34H14F4N4
Mass 554.5 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 |
|---|---|---|---|---|---|---|---|
| 2287 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix