TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.345 | 3.662 eV |
| ▸ | S2 | A' | 0.068 | 3.778 eV |
| ▸ | S3 | A' | 0.098 | 4.312 eV |
| ▸ | S4 | A' | 0.055 | 4.702 eV |
| ▸ | S5 | A' | 0.043 | 4.745 eV |
| ▸ | S6 | A' | 0.033 | 4.834 eV |
| ▸ | S7 | A" | 0.000 | 4.838 eV |
| ▸ | S8 | A' | 0.844 | 4.902 eV |
| ▸ | S9 | A' | 0.193 | 5.095 eV |
| ▸ | S10 | A' | 0.015 | 5.194 eV |
| ▸ | S11 | A' | 0.752 | 5.274 eV |
| ▸ | S12 | A' | 0.128 | 5.355 eV |
| ▸ | S13 | A' | 0.048 | 5.510 eV |
| ▸ | S14 | A' | 0.011 | 5.727 eV |
| ▸ | S15 | A' | 0.007 | 5.870 eV |
| ▸ | S16 | A' | 0.159 | 5.967 eV |
| ▸ | S17 | A' | 0.143 | 5.999 eV |
| ▸ | S18 | A' | 0.141 | 6.070 eV |
| ▸ | S19 | A' | 0.095 | 6.103 eV |
| ▸ | S20 | A' | 0.141 | 6.209 eV |
| ▸ | S21 | A" | 0.000 | 6.301 eV |
| ▸ | S22 | A' | 0.032 | 6.367 eV |
| ▸ | S23 | A' | 0.700 | 6.435 eV |
| ▸ | S24 | A" | 0.000 | 6.517 eV |
| ▸ | S25 | A' | 0.021 | 6.559 eV |
| ▸ | S26 | A" | 0.000 | 6.580 eV |
| ▸ | S27 | A' | 0.033 | 6.687 eV |
| ▸ | S28 | A" | 0.000 | 6.717 eV |
| ▸ | S29 | A' | 0.156 | 6.750 eV |
| ▸ | S30 | A' | 0.263 | 6.767 eV |
| ▸ | S31 | A' | 0.020 | 6.842 eV |
| ▸ | S32 | A' | 0.629 | 6.894 eV |
| ▸ | S33 | A' | 0.237 | 7.026 eV |
| ▸ | S34 | A" | 0.000 | 7.059 eV |
| ▸ | S35 | A" | 0.000 | 7.069 eV |
| ▸ | S36 | A' | 0.254 | 7.081 eV |
| ▸ | S37 | A' | 0.087 | 7.105 eV |
| ▸ | S38 | A" | 0.001 | 7.209 eV |
| ▸ | S39 | A' | 0.251 | 7.251 eV |
| ▸ | S40 | A" | 0.001 | 7.272 eV |
| ▸ | S41 | A' | 0.137 | 7.297 eV |
| ▸ | S42 | A' | 0.195 | 7.359 eV |
| ▸ | S43 | A' | 0.246 | 7.422 eV |
| ▸ | S44 | A" | 0.001 | 7.424 eV |
| ▸ | S45 | A' | 0.098 | 7.468 eV |
| ▸ | S46 | A" | 0.000 | 7.475 eV |
| ▸ | S47 | A" | 0.000 | 7.535 eV |
| ▸ | S48 | A" | 0.001 | 7.564 eV |
| ▸ | S49 | A' | 0.172 | 7.592 eV |
| ▸ | S50 | A" | 0.000 | 7.597 eV |
| ▸ | S51 | A' | 0.091 | 7.609 eV |
| ▸ | S52 | A" | 0.000 | 7.668 eV |
| ▸ | S53 | A" | 0.000 | 7.678 eV |
| ▸ | S54 | A' | 0.630 | 7.697 eV |
| ▸ | S55 | A" | 0.008 | 7.718 eV |
| ▸ | S56 | A' | 0.138 | 7.750 eV |
| ▸ | S57 | A" | 0.000 | 7.772 eV |
| ▸ | S58 | A' | 0.039 | 7.818 eV |
| ▸ | S59 | A" | 0.001 | 7.824 eV |
| ▸ | S60 | A" | 0.000 | 7.843 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32904.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:44:11
Added 2026-09-14 07:41:55
Legacy ID None
System
Full Name 15-Fluoro-9-oxaheptacyclo[16.8.0.0^{2,11}.0^{3,8}.0^{4,25}.0^{12,17}.0^{21,26}]hexacosa-1,3,5,7,11,13,15,17,19,21(26),22,24-dodecaen-10-one
Short Name CID154718007
PubChem CID 154718007
Formula C25H11FO2
Mass 362.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1877 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix