TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.132 | 3.440 eV |
| ▸ | S2 | — | 0.021 | 3.735 eV |
| ▸ | S3 | — | 0.006 | 4.179 eV |
| ▸ | S4 | — | 0.119 | 4.431 eV |
| ▸ | S5 | — | 0.282 | 4.604 eV |
| ▸ | S6 | — | 0.840 | 4.628 eV |
| ▸ | S7 | — | 0.098 | 4.924 eV |
| ▸ | S8 | — | 0.079 | 4.949 eV |
| ▸ | S9 | — | 0.199 | 5.126 eV |
| ▸ | S10 | — | 0.217 | 5.258 eV |
| ▸ | S11 | — | 0.078 | 5.410 eV |
| ▸ | S12 | — | 0.025 | 5.563 eV |
| ▸ | S13 | — | 0.281 | 5.795 eV |
| ▸ | S14 | — | 0.255 | 5.880 eV |
| ▸ | S15 | — | 0.026 | 6.077 eV |
| ▸ | S16 | — | 0.430 | 6.097 eV |
| ▸ | S17 | — | 0.217 | 6.147 eV |
| ▸ | S18 | — | 0.226 | 6.259 eV |
| ▸ | S19 | — | 0.019 | 6.374 eV |
| ▸ | S20 | — | 0.030 | 6.425 eV |
| ▸ | S21 | — | 0.054 | 6.459 eV |
| ▸ | S22 | — | 0.082 | 6.541 eV |
| ▸ | S23 | — | 0.166 | 6.556 eV |
| ▸ | S24 | — | 0.056 | 6.609 eV |
| ▸ | S25 | — | 0.080 | 6.735 eV |
| ▸ | S26 | — | 0.025 | 6.818 eV |
| ▸ | S27 | — | 0.023 | 6.875 eV |
| ▸ | S28 | — | 0.015 | 6.900 eV |
| ▸ | S29 | — | 0.037 | 6.916 eV |
| ▸ | S30 | — | 0.103 | 6.941 eV |
| ▸ | S31 | — | 0.042 | 7.045 eV |
| ▸ | S32 | — | 0.008 | 7.093 eV |
| ▸ | S33 | — | 0.069 | 7.150 eV |
| ▸ | S34 | — | 0.015 | 7.202 eV |
| ▸ | S35 | — | 0.054 | 7.217 eV |
| ▸ | S36 | — | 0.208 | 7.245 eV |
| ▸ | S37 | — | 0.027 | 7.257 eV |
| ▸ | S38 | — | 0.070 | 7.308 eV |
| ▸ | S39 | — | 0.053 | 7.330 eV |
| ▸ | S40 | — | 0.019 | 7.364 eV |
| ▸ | S41 | — | 0.114 | 7.408 eV |
| ▸ | S42 | — | 0.045 | 7.450 eV |
| ▸ | S43 | — | 0.044 | 7.506 eV |
| ▸ | S44 | — | 0.078 | 7.554 eV |
| ▸ | S45 | — | 0.099 | 7.572 eV |
| ▸ | S46 | — | 0.002 | 7.589 eV |
| ▸ | S47 | — | 0.001 | 7.661 eV |
| ▸ | S48 | — | 0.002 | 7.691 eV |
| ▸ | S49 | — | 0.000 | 7.710 eV |
| ▸ | S50 | — | 0.016 | 7.725 eV |
| ▸ | S51 | — | 0.014 | 7.782 eV |
| ▸ | S52 | — | 0.007 | 7.800 eV |
| ▸ | S53 | — | 0.107 | 7.843 eV |
| ▸ | S54 | — | 0.029 | 7.875 eV |
| ▸ | S55 | — | 0.033 | 7.905 eV |
| ▸ | S56 | — | 0.073 | 7.937 eV |
| ▸ | S57 | — | 0.001 | 7.942 eV |
| ▸ | S58 | — | 0.034 | 7.965 eV |
| ▸ | S59 | — | 0.085 | 7.988 eV |
| ▸ | S60 | — | 0.088 | 8.003 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33242.61
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:28:37
Added 2026-09-14 08:09:14
Legacy ID None
System
Full Name 8-Fluoro-18-methyl-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 CID5330722
PubChem CID 5330722
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 |
|---|---|---|---|---|---|---|---|
| 1931 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix