TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.144 | 3.317 eV |
| ▸ | S2 | — | 0.012 | 3.627 eV |
| ▸ | S3 | — | 0.033 | 4.252 eV |
| ▸ | S4 | — | 0.079 | 4.272 eV |
| ▸ | S5 | — | 0.499 | 4.534 eV |
| ▸ | S6 | — | 0.726 | 4.585 eV |
| ▸ | S7 | — | 0.034 | 4.851 eV |
| ▸ | S8 | — | 0.095 | 4.940 eV |
| ▸ | S9 | — | 0.128 | 5.068 eV |
| ▸ | S10 | — | 0.309 | 5.192 eV |
| ▸ | S11 | — | 0.044 | 5.402 eV |
| ▸ | S12 | — | 0.049 | 5.502 eV |
| ▸ | S13 | — | 0.102 | 5.790 eV |
| ▸ | S14 | — | 0.267 | 5.946 eV |
| ▸ | S15 | — | 0.062 | 6.048 eV |
| ▸ | S16 | — | 0.678 | 6.173 eV |
| ▸ | S17 | — | 0.298 | 6.237 eV |
| ▸ | S18 | — | 0.118 | 6.344 eV |
| ▸ | S19 | — | 0.001 | 6.438 eV |
| ▸ | S20 | — | 0.031 | 6.484 eV |
| ▸ | S21 | — | 0.017 | 6.521 eV |
| ▸ | S22 | — | 0.211 | 6.606 eV |
| ▸ | S23 | — | 0.006 | 6.660 eV |
| ▸ | S24 | — | 0.004 | 6.729 eV |
| ▸ | S25 | — | 0.059 | 6.783 eV |
| ▸ | S26 | — | 0.035 | 6.854 eV |
| ▸ | S27 | — | 0.105 | 6.907 eV |
| ▸ | S28 | — | 0.020 | 6.936 eV |
| ▸ | S29 | — | 0.000 | 6.946 eV |
| ▸ | S30 | — | 0.079 | 7.047 eV |
| ▸ | S31 | — | 0.004 | 7.076 eV |
| ▸ | S32 | — | 0.016 | 7.149 eV |
| ▸ | S33 | — | 0.055 | 7.177 eV |
| ▸ | S34 | — | 0.118 | 7.225 eV |
| ▸ | S35 | — | 0.071 | 7.283 eV |
| ▸ | S36 | — | 0.010 | 7.325 eV |
| ▸ | S37 | — | 0.042 | 7.340 eV |
| ▸ | S38 | — | 0.198 | 7.368 eV |
| ▸ | S39 | — | 0.073 | 7.396 eV |
| ▸ | S40 | — | 0.025 | 7.413 eV |
| ▸ | S41 | — | 0.031 | 7.443 eV |
| ▸ | S42 | — | 0.011 | 7.447 eV |
| ▸ | S43 | — | 0.046 | 7.491 eV |
| ▸ | S44 | — | 0.089 | 7.534 eV |
| ▸ | S45 | — | 0.142 | 7.572 eV |
| ▸ | S46 | — | 0.025 | 7.589 eV |
| ▸ | S47 | — | 0.023 | 7.630 eV |
| ▸ | S48 | — | 0.003 | 7.677 eV |
| ▸ | S49 | — | 0.018 | 7.733 eV |
| ▸ | S50 | — | 0.009 | 7.744 eV |
| ▸ | S51 | — | 0.014 | 7.800 eV |
| ▸ | S52 | — | 0.002 | 7.835 eV |
| ▸ | S53 | — | 0.041 | 7.845 eV |
| ▸ | S54 | — | 0.028 | 7.858 eV |
| ▸ | S55 | — | 0.005 | 7.872 eV |
| ▸ | S56 | — | 0.028 | 7.894 eV |
| ▸ | S57 | — | 0.181 | 7.920 eV |
| ▸ | S58 | — | 0.030 | 7.934 eV |
| ▸ | S59 | — | 0.028 | 7.969 eV |
| ▸ | S60 | — | 0.020 | 8.022 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33242.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:16:17
Added 2026-09-14 08:15:11
Legacy ID None
System
Full Name 23-Fluoro-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(23),2(10),4,6,8,11(15),16,19,21-nonaene-12,14-dione
Short Name CID5330749
PubChem CID 5330749
Formula C21H12FN3O2
Mass 357.3 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 |
|---|---|---|---|---|---|---|---|
| 1946 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix