TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.148 | 3.207 eV |
| ▸ | S2 | B2 | 0.044 | 3.400 eV |
| ▸ | S3 | B2 | 0.191 | 3.880 eV |
| ▸ | S4 | A1 | 0.528 | 3.956 eV |
| ▸ | S5 | B2 | 0.064 | 4.168 eV |
| ▸ | S6 | A1 | 0.563 | 4.215 eV |
| ▸ | S7 | B1 | 0.000 | 4.398 eV |
| ▸ | S8 | B2 | 0.133 | 4.422 eV |
| ▸ | S9 | B2 | 0.029 | 4.685 eV |
| ▸ | S10 | A1 | 0.002 | 4.711 eV |
| ▸ | S11 | A1 | 1.079 | 4.769 eV |
| ▸ | S12 | B2 | 0.001 | 4.875 eV |
| ▸ | S13 | A1 | 0.848 | 4.904 eV |
| ▸ | S14 | B2 | 0.008 | 4.919 eV |
| ▸ | S15 | A2 | 0.000 | 4.978 eV |
| ▸ | S16 | B2 | 0.036 | 5.121 eV |
| ▸ | S17 | A1 | 0.044 | 5.206 eV |
| ▸ | S18 | A1 | 0.011 | 5.236 eV |
| ▸ | S19 | A1 | 0.611 | 5.343 eV |
| ▸ | S20 | B2 | 0.492 | 5.350 eV |
| ▸ | S21 | B2 | 0.004 | 5.447 eV |
| ▸ | S22 | A1 | 0.076 | 5.595 eV |
| ▸ | S23 | B2 | 0.004 | 5.601 eV |
| ▸ | S24 | A1 | 0.105 | 5.769 eV |
| ▸ | S25 | B2 | 0.000 | 5.779 eV |
| ▸ | S26 | B2 | 0.043 | 5.882 eV |
| ▸ | S27 | A1 | 0.810 | 5.949 eV |
| ▸ | S28 | B2 | 0.019 | 5.979 eV |
| ▸ | S29 | A1 | 0.514 | 6.047 eV |
| ▸ | S30 | B2 | 0.021 | 6.071 eV |
| ▸ | S31 | A2 | 0.000 | 6.093 eV |
| ▸ | S32 | A1 | 0.334 | 6.112 eV |
| ▸ | S33 | B2 | 0.069 | 6.200 eV |
| ▸ | S34 | B2 | 0.113 | 6.274 eV |
| ▸ | S35 | A1 | 0.000 | 6.275 eV |
| ▸ | S36 | B1 | 0.000 | 6.336 eV |
| ▸ | S37 | A1 | 0.054 | 6.347 eV |
| ▸ | S38 | B2 | 0.002 | 6.352 eV |
| ▸ | S39 | A1 | 0.002 | 6.398 eV |
| ▸ | S40 | A2 | 0.000 | 6.491 eV |
| ▸ | S41 | B2 | 0.007 | 6.525 eV |
| ▸ | S42 | A1 | 0.000 | 6.566 eV |
| ▸ | S43 | B2 | 0.065 | 6.567 eV |
| ▸ | S44 | B1 | 0.000 | 6.581 eV |
| ▸ | S45 | B1 | 0.000 | 6.658 eV |
| ▸ | S46 | A1 | 0.180 | 6.671 eV |
| ▸ | S47 | B2 | 0.000 | 6.691 eV |
| ▸ | S48 | A2 | 0.000 | 6.704 eV |
| ▸ | S49 | B2 | 0.031 | 6.782 eV |
| ▸ | S50 | A1 | 0.135 | 6.790 eV |
| ▸ | S51 | B1 | 0.000 | 6.790 eV |
| ▸ | S52 | A1 | 0.018 | 6.830 eV |
| ▸ | S53 | A2 | 0.000 | 6.863 eV |
| ▸ | S54 | B2 | 0.579 | 6.909 eV |
| ▸ | S55 | B1 | 0.000 | 6.959 eV |
| ▸ | S56 | B2 | 0.005 | 6.966 eV |
| ▸ | S57 | A1 | 0.016 | 6.974 eV |
| ▸ | S58 | B2 | 0.312 | 6.998 eV |
| ▸ | S59 | B2 | 0.378 | 7.089 eV |
| ▸ | S60 | A1 | 0.028 | 7.093 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41616.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:31:43
Added 2026-09-14 07:23:47
Legacy ID None
System
Full Name 21-Oxadecacyclo[25.6.2.0^{2,11}.0^{4,9}.0^{12,32}.0^{15,31}.0^{18,30}.0^{19,23}.0^{24,29}.0^{28,33}]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18(30),19(23),24(29),25,27,34-hexadecaene-20,22-dione
Short Name CID129630063
PubChem CID 129630063
Formula C34H14O3
Mass 470.5 u
Point Group C2v
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 1843 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix