TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.119 | 3.387 eV |
| ▸ | S2 | — | 0.031 | 3.654 eV |
| ▸ | S3 | — | 0.005 | 4.271 eV |
| ▸ | S4 | — | 0.097 | 4.432 eV |
| ▸ | S5 | — | 0.984 | 4.589 eV |
| ▸ | S6 | — | 0.230 | 4.622 eV |
| ▸ | S7 | — | 0.044 | 4.849 eV |
| ▸ | S8 | — | 0.086 | 4.939 eV |
| ▸ | S9 | — | 0.078 | 5.103 eV |
| ▸ | S10 | — | 0.406 | 5.291 eV |
| ▸ | S11 | — | 0.037 | 5.345 eV |
| ▸ | S12 | — | 0.034 | 5.564 eV |
| ▸ | S13 | — | 0.379 | 5.759 eV |
| ▸ | S14 | — | 0.012 | 5.862 eV |
| ▸ | S15 | — | 0.101 | 6.062 eV |
| ▸ | S16 | — | 0.074 | 6.115 eV |
| ▸ | S17 | — | 0.326 | 6.152 eV |
| ▸ | S18 | — | 0.102 | 6.293 eV |
| ▸ | S19 | — | 0.421 | 6.359 eV |
| ▸ | S20 | — | 0.007 | 6.445 eV |
| ▸ | S21 | — | 0.002 | 6.512 eV |
| ▸ | S22 | — | 0.003 | 6.547 eV |
| ▸ | S23 | — | 0.209 | 6.627 eV |
| ▸ | S24 | — | 0.048 | 6.654 eV |
| ▸ | S25 | — | 0.057 | 6.737 eV |
| ▸ | S26 | — | 0.142 | 6.811 eV |
| ▸ | S27 | — | 0.022 | 6.875 eV |
| ▸ | S28 | — | 0.090 | 6.881 eV |
| ▸ | S29 | — | 0.004 | 6.976 eV |
| ▸ | S30 | — | 0.009 | 7.001 eV |
| ▸ | S31 | — | 0.029 | 7.060 eV |
| ▸ | S32 | — | 0.090 | 7.098 eV |
| ▸ | S33 | — | 0.026 | 7.138 eV |
| ▸ | S34 | — | 0.392 | 7.167 eV |
| ▸ | S35 | — | 0.073 | 7.239 eV |
| ▸ | S36 | — | 0.004 | 7.255 eV |
| ▸ | S37 | — | 0.011 | 7.307 eV |
| ▸ | S38 | — | 0.019 | 7.359 eV |
| ▸ | S39 | — | 0.004 | 7.397 eV |
| ▸ | S40 | — | 0.036 | 7.433 eV |
| ▸ | S41 | — | 0.011 | 7.473 eV |
| ▸ | S42 | — | 0.014 | 7.478 eV |
| ▸ | S43 | — | 0.006 | 7.516 eV |
| ▸ | S44 | — | 0.193 | 7.587 eV |
| ▸ | S45 | — | 0.046 | 7.611 eV |
| ▸ | S46 | — | 0.007 | 7.655 eV |
| ▸ | S47 | — | 0.003 | 7.669 eV |
| ▸ | S48 | — | 0.033 | 7.691 eV |
| ▸ | S49 | — | 0.033 | 7.704 eV |
| ▸ | S50 | — | 0.014 | 7.719 eV |
| ▸ | S51 | — | 0.005 | 7.768 eV |
| ▸ | S52 | — | 0.040 | 7.801 eV |
| ▸ | S53 | — | 0.083 | 7.815 eV |
| ▸ | S54 | — | 0.084 | 7.850 eV |
| ▸ | S55 | — | 0.002 | 7.870 eV |
| ▸ | S56 | — | 0.011 | 7.896 eV |
| ▸ | S57 | — | 0.072 | 7.909 eV |
| ▸ | S58 | — | 0.030 | 7.933 eV |
| ▸ | S59 | — | 0.004 | 7.943 eV |
| ▸ | S60 | — | 0.008 | 7.992 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33242.88
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:18:35
Added 2026-09-14 08:11:11
Legacy ID None
System
Full Name 6-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 CID5330731
PubChem CID 5330731
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 |
|---|---|---|---|---|---|---|---|
| 1936 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix