TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.327 | 3.719 eV |
| ▸ | S2 | — | 0.030 | 3.916 eV |
| ▸ | S3 | — | 0.000 | 4.090 eV |
| ▸ | S4 | — | 0.017 | 4.239 eV |
| ▸ | S5 | — | 0.460 | 4.478 eV |
| ▸ | S6 | — | 0.011 | 4.603 eV |
| ▸ | S7 | — | 0.302 | 4.623 eV |
| ▸ | S8 | — | 0.180 | 4.803 eV |
| ▸ | S9 | — | 0.110 | 5.011 eV |
| ▸ | S10 | — | 0.109 | 5.060 eV |
| ▸ | S11 | — | 0.028 | 5.114 eV |
| ▸ | S12 | — | 0.545 | 5.246 eV |
| ▸ | S13 | — | 0.112 | 5.270 eV |
| ▸ | S14 | — | 0.356 | 5.411 eV |
| ▸ | S15 | — | 0.161 | 5.507 eV |
| ▸ | S16 | — | 0.379 | 5.639 eV |
| ▸ | S17 | — | 0.093 | 5.683 eV |
| ▸ | S18 | — | 0.026 | 5.792 eV |
| ▸ | S19 | — | 0.064 | 5.867 eV |
| ▸ | S20 | — | 0.027 | 5.917 eV |
| ▸ | S21 | — | 0.045 | 6.019 eV |
| ▸ | S22 | — | 0.001 | 6.082 eV |
| ▸ | S23 | — | 0.134 | 6.117 eV |
| ▸ | S24 | — | 0.003 | 6.187 eV |
| ▸ | S25 | — | 0.104 | 6.304 eV |
| ▸ | S26 | — | 0.065 | 6.354 eV |
| ▸ | S27 | — | 0.007 | 6.376 eV |
| ▸ | S28 | — | 0.036 | 6.434 eV |
| ▸ | S29 | — | 0.054 | 6.498 eV |
| ▸ | S30 | — | 0.036 | 6.517 eV |
| ▸ | S31 | — | 0.053 | 6.566 eV |
| ▸ | S32 | — | 0.019 | 6.659 eV |
| ▸ | S33 | — | 0.045 | 6.707 eV |
| ▸ | S34 | — | 0.026 | 6.801 eV |
| ▸ | S35 | — | 0.010 | 6.869 eV |
| ▸ | S36 | — | 0.028 | 6.882 eV |
| ▸ | S37 | — | 0.023 | 6.897 eV |
| ▸ | S38 | — | 0.143 | 6.933 eV |
| ▸ | S39 | — | 0.681 | 6.976 eV |
| ▸ | S40 | — | 0.065 | 7.001 eV |
| ▸ | S41 | — | 0.178 | 7.034 eV |
| ▸ | S42 | — | 0.238 | 7.101 eV |
| ▸ | S43 | — | 0.091 | 7.140 eV |
| ▸ | S44 | — | 0.309 | 7.161 eV |
| ▸ | S45 | — | 0.020 | 7.200 eV |
| ▸ | S46 | — | 0.278 | 7.211 eV |
| ▸ | S47 | — | 0.016 | 7.273 eV |
| ▸ | S48 | — | 0.181 | 7.286 eV |
| ▸ | S49 | — | 0.003 | 7.311 eV |
| ▸ | S50 | — | 0.100 | 7.343 eV |
| ▸ | S51 | — | 0.038 | 7.351 eV |
| ▸ | S52 | — | 0.088 | 7.359 eV |
| ▸ | S53 | — | 0.027 | 7.376 eV |
| ▸ | S54 | — | 0.034 | 7.415 eV |
| ▸ | S55 | — | 0.003 | 7.448 eV |
| ▸ | S56 | — | 0.018 | 7.463 eV |
| ▸ | S57 | — | 0.026 | 7.484 eV |
| ▸ | S58 | — | 0.005 | 7.514 eV |
| ▸ | S59 | — | 0.013 | 7.522 eV |
| ▸ | S60 | — | 0.147 | 7.543 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35476.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:33:20
Added 2026-09-14 07:13:09
Legacy ID None
System
Full Name 5-Fluoro-18-nitrohexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{15,20}.0^{21,26}]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene
Short Name CID102487100
PubChem CID 102487100
Formula C26H14FNO2
Mass 391.4 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 |
|---|---|---|---|---|---|---|---|
| 1821 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix