TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.004 | 3.277 eV |
| ▸ | S2 | A | 0.000 | 3.328 eV |
| ▸ | S3 | A | 0.372 | 3.582 eV |
| ▸ | S4 | A | 0.372 | 3.583 eV |
| ▸ | S5 | A | 0.446 | 3.988 eV |
| ▸ | S6 | A | 0.446 | 3.988 eV |
| ▸ | S7 | A | 0.016 | 4.321 eV |
| ▸ | S8 | A | 0.016 | 4.321 eV |
| ▸ | S9 | A | 0.024 | 4.324 eV |
| ▸ | S10 | A | 0.037 | 4.465 eV |
| ▸ | S11 | A | 0.038 | 4.466 eV |
| ▸ | S12 | A | 0.001 | 4.779 eV |
| ▸ | S13 | A | 0.002 | 4.956 eV |
| ▸ | S14 | A | 0.001 | 4.980 eV |
| ▸ | S15 | A | 0.001 | 4.980 eV |
| ▸ | S16 | A | 0.001 | 5.022 eV |
| ▸ | S17 | A | 0.042 | 5.158 eV |
| ▸ | S18 | A | 0.042 | 5.158 eV |
| ▸ | S19 | A | 0.150 | 5.346 eV |
| ▸ | S20 | A | 0.150 | 5.346 eV |
| ▸ | S21 | A | 0.144 | 5.367 eV |
| ▸ | S22 | A | 0.009 | 5.454 eV |
| ▸ | S23 | A | 0.010 | 5.498 eV |
| ▸ | S24 | A | 0.112 | 5.517 eV |
| ▸ | S25 | A | 0.112 | 5.517 eV |
| ▸ | S26 | A | 0.452 | 5.570 eV |
| ▸ | S27 | A | 0.452 | 5.570 eV |
| ▸ | S28 | A | 0.000 | 5.700 eV |
| ▸ | S29 | A | 0.101 | 5.792 eV |
| ▸ | S30 | A | 0.101 | 5.792 eV |
| ▸ | S31 | A | 0.002 | 5.799 eV |
| ▸ | S32 | A | 0.053 | 5.888 eV |
| ▸ | S33 | A | 0.053 | 5.888 eV |
| ▸ | S34 | A | 0.022 | 5.942 eV |
| ▸ | S35 | A | 0.533 | 6.023 eV |
| ▸ | S36 | A | 0.533 | 6.023 eV |
| ▸ | S37 | A | 0.017 | 6.154 eV |
| ▸ | S38 | A | 0.286 | 6.193 eV |
| ▸ | S39 | A | 0.286 | 6.193 eV |
| ▸ | S40 | A | 0.063 | 6.253 eV |
| ▸ | S41 | A | 0.120 | 6.333 eV |
| ▸ | S42 | A | 0.119 | 6.333 eV |
| ▸ | S43 | A | 0.008 | 6.369 eV |
| ▸ | S44 | A | 0.109 | 6.392 eV |
| ▸ | S45 | A | 0.109 | 6.393 eV |
| ▸ | S46 | A | 0.312 | 6.427 eV |
| ▸ | S47 | A | 0.314 | 6.427 eV |
| ▸ | S48 | A | 0.025 | 6.435 eV |
| ▸ | S49 | A | 0.027 | 6.536 eV |
| ▸ | S50 | A | 0.150 | 6.569 eV |
| ▸ | S51 | A | 0.149 | 6.569 eV |
| ▸ | S52 | A | 0.001 | 6.598 eV |
| ▸ | S53 | A | 0.034 | 6.603 eV |
| ▸ | S54 | A | 0.035 | 6.603 eV |
| ▸ | S55 | A | 0.079 | 6.688 eV |
| ▸ | S56 | A | 0.079 | 6.688 eV |
| ▸ | S57 | A | 0.004 | 6.720 eV |
| ▸ | S58 | A | 0.001 | 6.758 eV |
| ▸ | S59 | A | 0.128 | 6.782 eV |
| ▸ | S60 | A | 0.128 | 6.782 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -75131.19
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:31:34
Added 2026-09-15 07:54:57
Legacy ID None
System
Full Name 5,16,27-Trichlorodecacyclo[24.7.1.1^{4,8}.1^{15,19}.0^{2,25}.0^{3,13}.0^{14,24}.0^{30,34}.0^{12,36}.0^{23,35}]hexatriaconta-1(33),2,4,6,8(36),9,11,13,15,17,19(35),20,22,24,26,28,30(34),31-octadecaene
Short Name CID11295859
PubChem CID 11295859
Formula C36H15Cl3
Mass 553.9 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 |
|---|---|---|---|---|---|---|---|
| 2134 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix