TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.123 | 3.395 eV |
| ▸ | S2 | — | 0.025 | 3.641 eV |
| ▸ | S3 | — | 0.005 | 4.261 eV |
| ▸ | S4 | — | 0.049 | 4.291 eV |
| ▸ | S5 | — | 0.646 | 4.555 eV |
| ▸ | S6 | — | 0.674 | 4.593 eV |
| ▸ | S7 | — | 0.002 | 4.885 eV |
| ▸ | S8 | — | 0.055 | 4.939 eV |
| ▸ | S9 | — | 0.119 | 5.047 eV |
| ▸ | S10 | — | 0.356 | 5.204 eV |
| ▸ | S11 | — | 0.043 | 5.371 eV |
| ▸ | S12 | — | 0.075 | 5.525 eV |
| ▸ | S13 | — | 0.154 | 5.825 eV |
| ▸ | S14 | — | 0.095 | 5.897 eV |
| ▸ | S15 | — | 0.170 | 6.054 eV |
| ▸ | S16 | — | 0.070 | 6.104 eV |
| ▸ | S17 | — | 0.292 | 6.148 eV |
| ▸ | S18 | — | 0.023 | 6.241 eV |
| ▸ | S19 | — | 0.432 | 6.340 eV |
| ▸ | S20 | — | 0.018 | 6.377 eV |
| ▸ | S21 | — | 0.108 | 6.475 eV |
| ▸ | S22 | — | 0.004 | 6.478 eV |
| ▸ | S23 | — | 0.367 | 6.560 eV |
| ▸ | S24 | — | 0.005 | 6.680 eV |
| ▸ | S25 | — | 0.004 | 6.711 eV |
| ▸ | S26 | — | 0.031 | 6.811 eV |
| ▸ | S27 | — | 0.060 | 6.874 eV |
| ▸ | S28 | — | 0.045 | 6.911 eV |
| ▸ | S29 | — | 0.007 | 6.958 eV |
| ▸ | S30 | — | 0.014 | 6.999 eV |
| ▸ | S31 | — | 0.031 | 7.063 eV |
| ▸ | S32 | — | 0.072 | 7.106 eV |
| ▸ | S33 | — | 0.105 | 7.137 eV |
| ▸ | S34 | — | 0.375 | 7.176 eV |
| ▸ | S35 | — | 0.009 | 7.230 eV |
| ▸ | S36 | — | 0.091 | 7.275 eV |
| ▸ | S37 | — | 0.004 | 7.314 eV |
| ▸ | S38 | — | 0.010 | 7.349 eV |
| ▸ | S39 | — | 0.009 | 7.358 eV |
| ▸ | S40 | — | 0.030 | 7.414 eV |
| ▸ | S41 | — | 0.127 | 7.446 eV |
| ▸ | S42 | — | 0.057 | 7.465 eV |
| ▸ | S43 | — | 0.006 | 7.472 eV |
| ▸ | S44 | — | 0.152 | 7.525 eV |
| ▸ | S45 | — | 0.027 | 7.537 eV |
| ▸ | S46 | — | 0.004 | 7.604 eV |
| ▸ | S47 | — | 0.017 | 7.631 eV |
| ▸ | S48 | — | 0.031 | 7.634 eV |
| ▸ | S49 | — | 0.013 | 7.663 eV |
| ▸ | S50 | — | 0.001 | 7.710 eV |
| ▸ | S51 | — | 0.009 | 7.752 eV |
| ▸ | S52 | — | 0.004 | 7.799 eV |
| ▸ | S53 | — | 0.116 | 7.802 eV |
| ▸ | S54 | — | 0.021 | 7.813 eV |
| ▸ | S55 | — | 0.042 | 7.860 eV |
| ▸ | S56 | — | 0.046 | 7.882 eV |
| ▸ | S57 | — | 0.008 | 7.894 eV |
| ▸ | S58 | — | 0.010 | 7.905 eV |
| ▸ | S59 | — | 0.009 | 7.957 eV |
| ▸ | S60 | — | 0.010 | 7.961 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33242.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:14:08
Added 2026-09-14 08:10:00
Legacy ID None
System
Full Name 7-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 CID5330726
PubChem CID 5330726
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 |
|---|---|---|---|---|---|---|---|
| 1933 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix