TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.061 | 3.638 eV |
| ▸ | S2 | — | 0.015 | 3.856 eV |
| ▸ | S3 | — | 0.000 | 4.340 eV |
| ▸ | S4 | — | 0.252 | 4.472 eV |
| ▸ | S5 | — | 1.058 | 4.650 eV |
| ▸ | S6 | — | 0.057 | 4.936 eV |
| ▸ | S7 | — | 0.180 | 4.946 eV |
| ▸ | S8 | — | 0.117 | 5.058 eV |
| ▸ | S9 | — | 0.050 | 5.442 eV |
| ▸ | S10 | — | 0.368 | 5.504 eV |
| ▸ | S11 | — | 0.097 | 5.554 eV |
| ▸ | S12 | — | 0.007 | 5.611 eV |
| ▸ | S13 | — | 0.210 | 5.807 eV |
| ▸ | S14 | — | 0.012 | 5.831 eV |
| ▸ | S15 | — | 0.233 | 6.051 eV |
| ▸ | S16 | — | 0.025 | 6.189 eV |
| ▸ | S17 | — | 0.009 | 6.231 eV |
| ▸ | S18 | — | 0.370 | 6.266 eV |
| ▸ | S19 | — | 0.612 | 6.313 eV |
| ▸ | S20 | — | 0.000 | 6.386 eV |
| ▸ | S21 | — | 0.000 | 6.491 eV |
| ▸ | S22 | — | 0.010 | 6.506 eV |
| ▸ | S23 | — | 0.211 | 6.586 eV |
| ▸ | S24 | — | 0.140 | 6.629 eV |
| ▸ | S25 | — | 0.002 | 6.742 eV |
| ▸ | S26 | — | 0.019 | 6.750 eV |
| ▸ | S27 | — | 0.019 | 6.878 eV |
| ▸ | S28 | — | 0.000 | 6.920 eV |
| ▸ | S29 | — | 0.007 | 6.934 eV |
| ▸ | S30 | — | 0.008 | 6.987 eV |
| ▸ | S31 | — | 0.000 | 7.031 eV |
| ▸ | S32 | — | 0.173 | 7.074 eV |
| ▸ | S33 | — | 0.177 | 7.098 eV |
| ▸ | S34 | — | 0.177 | 7.251 eV |
| ▸ | S35 | — | 0.120 | 7.266 eV |
| ▸ | S36 | — | 0.011 | 7.308 eV |
| ▸ | S37 | — | 0.009 | 7.363 eV |
| ▸ | S38 | — | 0.056 | 7.378 eV |
| ▸ | S39 | — | 0.008 | 7.391 eV |
| ▸ | S40 | — | 0.021 | 7.394 eV |
| ▸ | S41 | — | 0.019 | 7.474 eV |
| ▸ | S42 | — | 0.026 | 7.489 eV |
| ▸ | S43 | — | 0.070 | 7.515 eV |
| ▸ | S44 | — | 0.002 | 7.564 eV |
| ▸ | S45 | — | 0.001 | 7.631 eV |
| ▸ | S46 | — | 0.042 | 7.640 eV |
| ▸ | S47 | — | 0.010 | 7.658 eV |
| ▸ | S48 | — | 0.005 | 7.703 eV |
| ▸ | S49 | — | 0.020 | 7.723 eV |
| ▸ | S50 | — | 0.001 | 7.747 eV |
| ▸ | S51 | — | 0.001 | 7.766 eV |
| ▸ | S52 | — | 0.057 | 7.798 eV |
| ▸ | S53 | — | 0.113 | 7.813 eV |
| ▸ | S54 | — | 0.150 | 7.832 eV |
| ▸ | S55 | — | 0.004 | 7.841 eV |
| ▸ | S56 | — | 0.012 | 7.860 eV |
| ▸ | S57 | — | 0.002 | 7.924 eV |
| ▸ | S58 | — | 0.003 | 7.937 eV |
| ▸ | S59 | — | 0.004 | 7.947 eV |
| ▸ | S60 | — | 0.009 | 7.967 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35349.86
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:57:39
Added 2026-09-14 08:05:31
Legacy ID None
System
Full Name 7-Fluoro-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
Short Name CID5330672
PubChem CID 5330672
Formula C23H14FN3O2
Mass 383.4 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 |
|---|---|---|---|---|---|---|---|
| 1923 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix