TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.131 | 3.241 eV |
| ▸ | S2 | — | 0.237 | 3.621 eV |
| ▸ | S3 | — | 0.153 | 3.813 eV |
| ▸ | S4 | — | 0.332 | 4.178 eV |
| ▸ | S5 | — | 0.013 | 4.261 eV |
| ▸ | S6 | — | 0.019 | 4.490 eV |
| ▸ | S7 | — | 0.216 | 4.592 eV |
| ▸ | S8 | — | 0.106 | 4.839 eV |
| ▸ | S9 | — | 0.079 | 4.970 eV |
| ▸ | S10 | — | 0.045 | 5.055 eV |
| ▸ | S11 | — | 0.124 | 5.116 eV |
| ▸ | S12 | — | 0.030 | 5.135 eV |
| ▸ | S13 | — | 0.046 | 5.165 eV |
| ▸ | S14 | — | 0.128 | 5.277 eV |
| ▸ | S15 | — | 0.311 | 5.448 eV |
| ▸ | S16 | — | 0.140 | 5.503 eV |
| ▸ | S17 | — | 0.335 | 5.556 eV |
| ▸ | S18 | — | 0.081 | 5.671 eV |
| ▸ | S19 | — | 0.064 | 5.786 eV |
| ▸ | S20 | — | 0.121 | 5.839 eV |
| ▸ | S21 | — | 0.092 | 5.859 eV |
| ▸ | S22 | — | 0.461 | 6.027 eV |
| ▸ | S23 | — | 0.063 | 6.071 eV |
| ▸ | S24 | — | 0.012 | 6.150 eV |
| ▸ | S25 | — | 0.052 | 6.179 eV |
| ▸ | S26 | — | 0.038 | 6.194 eV |
| ▸ | S27 | — | 0.139 | 6.221 eV |
| ▸ | S28 | — | 0.016 | 6.248 eV |
| ▸ | S29 | — | 0.325 | 6.393 eV |
| ▸ | S30 | — | 0.175 | 6.436 eV |
| ▸ | S31 | — | 0.242 | 6.475 eV |
| ▸ | S32 | — | 0.181 | 6.531 eV |
| ▸ | S33 | — | 0.025 | 6.579 eV |
| ▸ | S34 | — | 0.190 | 6.580 eV |
| ▸ | S35 | — | 0.087 | 6.629 eV |
| ▸ | S36 | — | 0.066 | 6.683 eV |
| ▸ | S37 | — | 0.004 | 6.695 eV |
| ▸ | S38 | — | 0.008 | 6.718 eV |
| ▸ | S39 | — | 0.141 | 6.773 eV |
| ▸ | S40 | — | 0.007 | 6.794 eV |
| ▸ | S41 | — | 0.439 | 6.830 eV |
| ▸ | S42 | — | 0.004 | 6.855 eV |
| ▸ | S43 | — | 0.108 | 6.885 eV |
| ▸ | S44 | — | 0.000 | 6.951 eV |
| ▸ | S45 | — | 0.021 | 6.990 eV |
| ▸ | S46 | — | 0.154 | 6.999 eV |
| ▸ | S47 | — | 0.041 | 7.026 eV |
| ▸ | S48 | — | 0.065 | 7.035 eV |
| ▸ | S49 | — | 0.031 | 7.067 eV |
| ▸ | S50 | — | 0.243 | 7.084 eV |
| ▸ | S51 | — | 0.095 | 7.088 eV |
| ▸ | S52 | — | 0.060 | 7.117 eV |
| ▸ | S53 | — | 0.006 | 7.168 eV |
| ▸ | S54 | — | 0.056 | 7.181 eV |
| ▸ | S55 | — | 0.056 | 7.230 eV |
| ▸ | S56 | — | 0.013 | 7.247 eV |
| ▸ | S57 | — | 0.007 | 7.252 eV |
| ▸ | S58 | — | 0.026 | 7.278 eV |
| ▸ | S59 | — | 0.007 | 7.286 eV |
| ▸ | S60 | — | 0.004 | 7.319 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39966.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:36:51
Added 2026-09-14 07:47:23
Legacy ID None
System
Full Name 6,8-Difluoro-13-(6-methylcyclohexa-2,4-dien-1-yl)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(26),4,6,8,10,13,15,17,19,21(25),22-tridecaene
Short Name CID164089052
PubChem CID 164089052
Formula C33H20F2
Mass 454.5 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 |
|---|---|---|---|---|---|---|---|
| 1889 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix