TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.080 | 3.321 eV |
| ▸ | S2 | — | 0.039 | 3.584 eV |
| ▸ | S3 | — | 0.575 | 4.148 eV |
| ▸ | S4 | — | 0.721 | 4.198 eV |
| ▸ | S5 | — | 0.094 | 4.333 eV |
| ▸ | S6 | — | 0.074 | 4.570 eV |
| ▸ | S7 | — | 0.149 | 4.709 eV |
| ▸ | S8 | — | 0.204 | 4.838 eV |
| ▸ | S9 | — | 0.049 | 4.866 eV |
| ▸ | S10 | — | 0.111 | 4.949 eV |
| ▸ | S11 | — | 0.109 | 5.061 eV |
| ▸ | S12 | — | 0.291 | 5.104 eV |
| ▸ | S13 | — | 0.241 | 5.215 eV |
| ▸ | S14 | — | 0.089 | 5.262 eV |
| ▸ | S15 | — | 0.360 | 5.348 eV |
| ▸ | S16 | — | 0.775 | 5.378 eV |
| ▸ | S17 | — | 0.145 | 5.512 eV |
| ▸ | S18 | — | 0.226 | 5.535 eV |
| ▸ | S19 | — | 0.060 | 5.585 eV |
| ▸ | S20 | — | 0.036 | 5.647 eV |
| ▸ | S21 | — | 0.017 | 5.738 eV |
| ▸ | S22 | — | 0.346 | 5.824 eV |
| ▸ | S23 | — | 0.097 | 5.918 eV |
| ▸ | S24 | — | 0.016 | 5.955 eV |
| ▸ | S25 | — | 0.184 | 5.984 eV |
| ▸ | S26 | — | 0.008 | 6.015 eV |
| ▸ | S27 | — | 0.128 | 6.074 eV |
| ▸ | S28 | — | 0.247 | 6.150 eV |
| ▸ | S29 | — | 0.114 | 6.206 eV |
| ▸ | S30 | — | 0.225 | 6.245 eV |
| ▸ | S31 | — | 0.033 | 6.290 eV |
| ▸ | S32 | — | 0.114 | 6.308 eV |
| ▸ | S33 | — | 0.147 | 6.406 eV |
| ▸ | S34 | — | 0.007 | 6.443 eV |
| ▸ | S35 | — | 0.000 | 6.475 eV |
| ▸ | S36 | — | 0.116 | 6.499 eV |
| ▸ | S37 | — | 0.066 | 6.525 eV |
| ▸ | S38 | — | 0.176 | 6.558 eV |
| ▸ | S39 | — | 0.026 | 6.586 eV |
| ▸ | S40 | — | 0.091 | 6.610 eV |
| ▸ | S41 | — | 0.103 | 6.635 eV |
| ▸ | S42 | — | 0.015 | 6.649 eV |
| ▸ | S43 | — | 0.050 | 6.722 eV |
| ▸ | S44 | — | 0.266 | 6.740 eV |
| ▸ | S45 | — | 0.131 | 6.755 eV |
| ▸ | S46 | — | 0.004 | 6.828 eV |
| ▸ | S47 | — | 0.060 | 6.833 eV |
| ▸ | S48 | — | 0.196 | 6.854 eV |
| ▸ | S49 | — | 0.010 | 6.870 eV |
| ▸ | S50 | — | 0.032 | 6.881 eV |
| ▸ | S51 | — | 0.191 | 6.895 eV |
| ▸ | S52 | — | 0.078 | 6.920 eV |
| ▸ | S53 | — | 0.059 | 6.926 eV |
| ▸ | S54 | — | 0.011 | 6.943 eV |
| ▸ | S55 | — | 0.013 | 6.953 eV |
| ▸ | S56 | — | 0.008 | 6.990 eV |
| ▸ | S57 | — | 0.025 | 7.015 eV |
| ▸ | S58 | — | 0.166 | 7.056 eV |
| ▸ | S59 | — | 0.034 | 7.077 eV |
| ▸ | S60 | — | 0.017 | 7.088 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38271.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 13:27:05
Added 2026-09-14 08:24:14
Legacy ID None
System
Full Name 8-Fluoro-3-phenylheptacyclo[14.10.2.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,28}.0^{23,27}]octacosa-1(26),2(15),3,5,7,9,11,13,16,18,20(28),21,23(27),24-tetradecaene
Short Name CID57688914
PubChem CID 57688914
Formula C34H19F
Mass 446.5 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 |
|---|---|---|---|---|---|---|---|
| 1966 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix