TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.118 | 3.305 eV |
| ▸ | S2 | — | 0.019 | 3.604 eV |
| ▸ | S3 | — | 0.016 | 4.266 eV |
| ▸ | S4 | — | 0.220 | 4.364 eV |
| ▸ | S5 | — | 0.756 | 4.515 eV |
| ▸ | S6 | — | 0.255 | 4.567 eV |
| ▸ | S7 | — | 0.036 | 4.833 eV |
| ▸ | S8 | — | 0.072 | 4.943 eV |
| ▸ | S9 | — | 0.068 | 5.080 eV |
| ▸ | S10 | — | 0.475 | 5.254 eV |
| ▸ | S11 | — | 0.033 | 5.339 eV |
| ▸ | S12 | — | 0.074 | 5.522 eV |
| ▸ | S13 | — | 0.327 | 5.758 eV |
| ▸ | S14 | — | 0.017 | 5.841 eV |
| ▸ | S15 | — | 0.096 | 5.997 eV |
| ▸ | S16 | — | 0.002 | 6.097 eV |
| ▸ | S17 | — | 0.386 | 6.126 eV |
| ▸ | S18 | — | 0.127 | 6.270 eV |
| ▸ | S19 | — | 0.429 | 6.316 eV |
| ▸ | S20 | — | 0.001 | 6.472 eV |
| ▸ | S21 | — | 0.008 | 6.493 eV |
| ▸ | S22 | — | 0.058 | 6.513 eV |
| ▸ | S23 | — | 0.069 | 6.602 eV |
| ▸ | S24 | — | 0.016 | 6.631 eV |
| ▸ | S25 | — | 0.024 | 6.675 eV |
| ▸ | S26 | — | 0.202 | 6.728 eV |
| ▸ | S27 | — | 0.061 | 6.819 eV |
| ▸ | S28 | — | 0.084 | 6.857 eV |
| ▸ | S29 | — | 0.018 | 6.926 eV |
| ▸ | S30 | — | 0.001 | 6.946 eV |
| ▸ | S31 | — | 0.038 | 6.984 eV |
| ▸ | S32 | — | 0.066 | 7.020 eV |
| ▸ | S33 | — | 0.063 | 7.064 eV |
| ▸ | S34 | — | 0.035 | 7.079 eV |
| ▸ | S35 | — | 0.444 | 7.164 eV |
| ▸ | S36 | — | 0.042 | 7.175 eV |
| ▸ | S37 | — | 0.027 | 7.239 eV |
| ▸ | S38 | — | 0.049 | 7.264 eV |
| ▸ | S39 | — | 0.013 | 7.292 eV |
| ▸ | S40 | — | 0.002 | 7.345 eV |
| ▸ | S41 | — | 0.004 | 7.359 eV |
| ▸ | S42 | — | 0.013 | 7.389 eV |
| ▸ | S43 | — | 0.001 | 7.429 eV |
| ▸ | S44 | — | 0.021 | 7.455 eV |
| ▸ | S45 | — | 0.055 | 7.469 eV |
| ▸ | S46 | — | 0.047 | 7.609 eV |
| ▸ | S47 | — | 0.007 | 7.625 eV |
| ▸ | S48 | — | 0.036 | 7.639 eV |
| ▸ | S49 | — | 0.005 | 7.652 eV |
| ▸ | S50 | — | 0.008 | 7.687 eV |
| ▸ | S51 | — | 0.008 | 7.719 eV |
| ▸ | S52 | — | 0.006 | 7.757 eV |
| ▸ | S53 | — | 0.243 | 7.771 eV |
| ▸ | S54 | — | 0.056 | 7.788 eV |
| ▸ | S55 | — | 0.002 | 7.836 eV |
| ▸ | S56 | — | 0.009 | 7.853 eV |
| ▸ | S57 | — | 0.130 | 7.866 eV |
| ▸ | S58 | — | 0.003 | 7.891 eV |
| ▸ | S59 | — | 0.003 | 7.920 eV |
| ▸ | S60 | — | 0.002 | 7.949 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -34312.33
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:55:12
Added 2026-09-14 08:16:24
Legacy ID None
System
Full Name 6-Fluoro-18,23-dimethyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
Short Name CID5330752
PubChem CID 5330752
Formula C22H14FN3O2
Mass 371.4 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1949 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix