TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.014 | 3.975 eV |
| ▸ | S2 | — | 0.199 | 4.162 eV |
| ▸ | S3 | — | 0.133 | 4.174 eV |
| ▸ | S4 | — | 0.138 | 4.775 eV |
| ▸ | S5 | — | 0.249 | 5.078 eV |
| ▸ | S6 | — | 0.050 | 5.118 eV |
| ▸ | S7 | — | 0.365 | 5.201 eV |
| ▸ | S8 | — | 0.487 | 5.462 eV |
| ▸ | S9 | — | 0.023 | 5.502 eV |
| ▸ | S10 | — | 0.103 | 5.527 eV |
| ▸ | S11 | — | 0.076 | 5.669 eV |
| ▸ | S12 | — | 0.113 | 5.697 eV |
| ▸ | S13 | — | 0.334 | 5.753 eV |
| ▸ | S14 | — | 0.075 | 5.900 eV |
| ▸ | S15 | — | 0.138 | 5.957 eV |
| ▸ | S16 | — | 0.408 | 5.982 eV |
| ▸ | S17 | — | 0.174 | 6.162 eV |
| ▸ | S18 | — | 0.263 | 6.193 eV |
| ▸ | S19 | — | 0.011 | 6.256 eV |
| ▸ | S20 | — | 0.019 | 6.263 eV |
| ▸ | S21 | — | 0.016 | 6.292 eV |
| ▸ | S22 | — | 0.044 | 6.358 eV |
| ▸ | S23 | — | 0.155 | 6.442 eV |
| ▸ | S24 | — | 0.002 | 6.513 eV |
| ▸ | S25 | — | 0.132 | 6.571 eV |
| ▸ | S26 | — | 0.141 | 6.597 eV |
| ▸ | S27 | — | 0.107 | 6.683 eV |
| ▸ | S28 | — | 0.020 | 6.721 eV |
| ▸ | S29 | — | 0.016 | 6.740 eV |
| ▸ | S30 | — | 0.056 | 6.838 eV |
| ▸ | S31 | — | 0.019 | 6.865 eV |
| ▸ | S32 | — | 0.356 | 6.871 eV |
| ▸ | S33 | — | 0.004 | 6.964 eV |
| ▸ | S34 | — | 0.340 | 7.114 eV |
| ▸ | S35 | — | 0.014 | 7.134 eV |
| ▸ | S36 | — | 0.003 | 7.192 eV |
| ▸ | S37 | — | 0.005 | 7.212 eV |
| ▸ | S38 | — | 0.451 | 7.228 eV |
| ▸ | S39 | — | 0.046 | 7.263 eV |
| ▸ | S40 | — | 0.001 | 7.312 eV |
| ▸ | S41 | — | 0.048 | 7.355 eV |
| ▸ | S42 | — | 0.013 | 7.366 eV |
| ▸ | S43 | — | 0.016 | 7.372 eV |
| ▸ | S44 | — | 0.167 | 7.410 eV |
| ▸ | S45 | — | 0.025 | 7.467 eV |
| ▸ | S46 | — | 0.072 | 7.479 eV |
| ▸ | S47 | — | 0.004 | 7.494 eV |
| ▸ | S48 | — | 0.075 | 7.499 eV |
| ▸ | S49 | — | 0.073 | 7.512 eV |
| ▸ | S50 | — | 0.356 | 7.560 eV |
| ▸ | S51 | — | 0.289 | 7.571 eV |
| ▸ | S52 | — | 0.088 | 7.592 eV |
| ▸ | S53 | — | 0.062 | 7.637 eV |
| ▸ | S54 | — | 0.075 | 7.648 eV |
| ▸ | S55 | — | 0.770 | 7.652 eV |
| ▸ | S56 | — | 0.004 | 7.698 eV |
| ▸ | S57 | — | 0.005 | 7.715 eV |
| ▸ | S58 | — | 0.018 | 7.740 eV |
| ▸ | S59 | — | 0.015 | 7.755 eV |
| ▸ | S60 | — | 0.063 | 7.788 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36382.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:49:29
Added 2026-09-14 07:42:20
Legacy ID None
System
Full Name 7-[2-(Trifluoromethyl)phenyl]pentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
Short Name CID154719995
PubChem CID 154719995
Formula C27H15F3
Mass 396.4 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 |
|---|---|---|---|---|---|---|---|
| 1878 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix