TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.112 | 3.204 eV |
| ▸ | S2 | — | 0.164 | 3.660 eV |
| ▸ | S3 | — | 0.198 | 3.846 eV |
| ▸ | S4 | — | 0.321 | 4.171 eV |
| ▸ | S5 | — | 0.131 | 4.412 eV |
| ▸ | S6 | — | 0.024 | 4.566 eV |
| ▸ | S7 | — | 0.207 | 4.616 eV |
| ▸ | S8 | — | 0.143 | 4.864 eV |
| ▸ | S9 | — | 0.115 | 5.057 eV |
| ▸ | S10 | — | 0.057 | 5.163 eV |
| ▸ | S11 | — | 0.300 | 5.264 eV |
| ▸ | S12 | — | 0.048 | 5.295 eV |
| ▸ | S13 | — | 0.019 | 5.320 eV |
| ▸ | S14 | — | 0.002 | 5.398 eV |
| ▸ | S15 | — | 0.267 | 5.458 eV |
| ▸ | S16 | — | 0.177 | 5.532 eV |
| ▸ | S17 | — | 0.124 | 5.549 eV |
| ▸ | S18 | — | 0.029 | 5.688 eV |
| ▸ | S19 | — | 0.025 | 5.777 eV |
| ▸ | S20 | — | 0.056 | 5.852 eV |
| ▸ | S21 | — | 0.085 | 5.878 eV |
| ▸ | S22 | — | 0.150 | 5.923 eV |
| ▸ | S23 | — | 0.339 | 6.047 eV |
| ▸ | S24 | — | 0.152 | 6.083 eV |
| ▸ | S25 | — | 0.001 | 6.141 eV |
| ▸ | S26 | — | 0.277 | 6.208 eV |
| ▸ | S27 | — | 0.017 | 6.264 eV |
| ▸ | S28 | — | 0.090 | 6.276 eV |
| ▸ | S29 | — | 0.037 | 6.315 eV |
| ▸ | S30 | — | 0.113 | 6.373 eV |
| ▸ | S31 | — | 0.014 | 6.382 eV |
| ▸ | S32 | — | 0.205 | 6.419 eV |
| ▸ | S33 | — | 0.204 | 6.427 eV |
| ▸ | S34 | — | 0.134 | 6.449 eV |
| ▸ | S35 | — | 0.060 | 6.483 eV |
| ▸ | S36 | — | 0.408 | 6.532 eV |
| ▸ | S37 | — | 0.149 | 6.580 eV |
| ▸ | S38 | — | 0.002 | 6.604 eV |
| ▸ | S39 | — | 0.053 | 6.682 eV |
| ▸ | S40 | — | 0.260 | 6.713 eV |
| ▸ | S41 | — | 0.046 | 6.736 eV |
| ▸ | S42 | — | 0.033 | 6.755 eV |
| ▸ | S43 | — | 0.013 | 6.784 eV |
| ▸ | S44 | — | 0.339 | 6.815 eV |
| ▸ | S45 | — | 0.013 | 6.849 eV |
| ▸ | S46 | — | 0.211 | 6.886 eV |
| ▸ | S47 | — | 0.444 | 6.906 eV |
| ▸ | S48 | — | 0.907 | 6.992 eV |
| ▸ | S49 | — | 0.004 | 7.023 eV |
| ▸ | S50 | — | 0.002 | 7.031 eV |
| ▸ | S51 | — | 0.201 | 7.047 eV |
| ▸ | S52 | — | 0.008 | 7.056 eV |
| ▸ | S53 | — | 0.001 | 7.061 eV |
| ▸ | S54 | — | 0.144 | 7.117 eV |
| ▸ | S55 | — | 0.039 | 7.177 eV |
| ▸ | S56 | — | 0.040 | 7.192 eV |
| ▸ | S57 | — | 0.003 | 7.210 eV |
| ▸ | S58 | — | 0.091 | 7.236 eV |
| ▸ | S59 | — | 0.005 | 7.260 eV |
| ▸ | S60 | — | 0.000 | 7.280 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39280.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:04:07
Added 2026-09-14 07:46:44
Legacy ID None
System
Full Name 13-(3-Fluoro-4-methoxyphenyl)heptacyclo[12.10.1.1^{3,7}.0^{2,12}.0^{15,20}.0^{21,25}.0^{11,26}]hexacosa-1(24),2(12),3,5,7(26),8,10,13,15,17,19,21(25),22-tridecaene
Short Name CID163810554
PubChem CID 163810554
Formula C33H19FO
Mass 450.5 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 |
|---|---|---|---|---|---|---|---|
| 1888 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix