TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.773 | 1.402 eV |
| ▸ | S2 | — | 0.004 | 1.912 eV |
| ▸ | S3 | — | 0.003 | 1.978 eV |
| ▸ | S4 | — | 0.025 | 2.546 eV |
| ▸ | S5 | — | 0.020 | 2.769 eV |
| ▸ | S6 | — | 0.002 | 2.863 eV |
| ▸ | S7 | — | 0.045 | 2.919 eV |
| ▸ | S8 | — | 0.075 | 3.002 eV |
| ▸ | S9 | — | 0.053 | 3.041 eV |
| ▸ | S10 | — | 0.070 | 3.203 eV |
| ▸ | S11 | — | 0.220 | 3.419 eV |
| ▸ | S12 | — | 0.048 | 3.430 eV |
| ▸ | S13 | — | 0.056 | 3.480 eV |
| ▸ | S14 | — | 0.169 | 3.615 eV |
| ▸ | S15 | — | 0.180 | 3.663 eV |
| ▸ | S16 | — | 0.115 | 3.702 eV |
| ▸ | S17 | — | 0.026 | 3.844 eV |
| ▸ | S18 | — | 0.493 | 3.859 eV |
| ▸ | S19 | — | 0.280 | 3.921 eV |
| ▸ | S20 | — | 0.437 | 3.983 eV |
| ▸ | S21 | — | 0.057 | 4.007 eV |
| ▸ | S22 | — | 0.064 | 4.026 eV |
| ▸ | S23 | — | 0.456 | 4.078 eV |
| ▸ | S24 | — | 0.450 | 4.184 eV |
| ▸ | S25 | — | 0.283 | 4.315 eV |
| ▸ | S26 | — | 0.676 | 4.379 eV |
| ▸ | S27 | — | 0.061 | 4.394 eV |
| ▸ | S28 | — | 0.338 | 4.542 eV |
| ▸ | S29 | — | 0.016 | 4.545 eV |
| ▸ | S30 | — | 0.044 | 4.592 eV |
| ▸ | S31 | — | 0.060 | 4.602 eV |
| ▸ | S32 | — | 0.178 | 4.624 eV |
| ▸ | S33 | — | 0.103 | 4.648 eV |
| ▸ | S34 | — | 0.469 | 4.716 eV |
| ▸ | S35 | — | 0.024 | 4.795 eV |
| ▸ | S36 | — | 0.348 | 4.841 eV |
| ▸ | S37 | — | 0.032 | 4.909 eV |
| ▸ | S38 | — | 0.032 | 4.912 eV |
| ▸ | S39 | — | 0.027 | 4.930 eV |
| ▸ | S40 | — | 0.130 | 4.942 eV |
| ▸ | S41 | — | 0.026 | 4.974 eV |
| ▸ | S42 | — | 0.106 | 4.991 eV |
| ▸ | S43 | — | 0.153 | 5.030 eV |
| ▸ | S44 | — | 0.027 | 5.087 eV |
| ▸ | S45 | — | 0.008 | 5.120 eV |
| ▸ | S46 | — | 0.346 | 5.127 eV |
| ▸ | S47 | — | 0.027 | 5.166 eV |
| ▸ | S48 | — | 0.059 | 5.180 eV |
| ▸ | S49 | — | 0.078 | 5.196 eV |
| ▸ | S50 | — | 0.008 | 5.257 eV |
| ▸ | S51 | — | 0.222 | 5.274 eV |
| ▸ | S52 | — | 0.098 | 5.294 eV |
| ▸ | S53 | — | 0.008 | 5.309 eV |
| ▸ | S54 | — | 0.016 | 5.336 eV |
| ▸ | S55 | — | 0.018 | 5.348 eV |
| ▸ | S56 | — | 0.112 | 5.355 eV |
| ▸ | S57 | — | 0.162 | 5.399 eV |
| ▸ | S58 | — | 0.140 | 5.434 eV |
| ▸ | S59 | — | 0.466 | 5.459 eV |
| ▸ | S60 | — | 0.007 | 5.499 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -76049.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 02:18:33
Added 2026-09-15 09:52:19
Legacy ID None
System
Full Name Icosacyclo[19.13.11.10^{23,45}.1^{10,14}.1^{27,31}.1^{32,35}.0^{4,36}.0^{6,38}.0^{8,40}.0^{15,43}.0^{18,44}.0^{25,53}.0^{37,50}.0^{39,48}.0^{41,58}.0^{42,47}.0^{46,55}.0^{49,54}.0^{51,56}.0^{52,57}]octapentaconta-1,3,5,7,9,11,13,15(43),16,18(44),19,21,23(55),24,26,28,30,32(56),33,35,37,39,41(58),42(47),45,48,50,52(57),53-nonacosaene-2-carbonyl chloride
Short Name CID162406338
PubChem CID 162406338
Formula C59H19ClO
Mass 779.2 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 |
|---|---|---|---|---|---|---|---|
| 2261 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix