TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.567 | 2.278 eV |
| ▸ | S2 | — | 0.476 | 2.393 eV |
| ▸ | S3 | — | 0.029 | 3.249 eV |
| ▸ | S4 | — | 0.027 | 3.508 eV |
| ▸ | S5 | — | 0.065 | 3.542 eV |
| ▸ | S6 | — | 0.074 | 3.778 eV |
| ▸ | S7 | — | 0.050 | 3.856 eV |
| ▸ | S8 | — | 0.571 | 3.935 eV |
| ▸ | S9 | — | 0.053 | 4.035 eV |
| ▸ | S10 | — | 0.250 | 4.064 eV |
| ▸ | S11 | — | 0.288 | 4.213 eV |
| ▸ | S12 | — | 0.379 | 4.334 eV |
| ▸ | S13 | — | 0.570 | 4.408 eV |
| ▸ | S14 | — | 0.040 | 4.477 eV |
| ▸ | S15 | — | 0.100 | 4.522 eV |
| ▸ | S16 | — | 0.101 | 4.640 eV |
| ▸ | S17 | — | 0.175 | 4.674 eV |
| ▸ | S18 | — | 0.146 | 4.770 eV |
| ▸ | S19 | — | 0.142 | 4.774 eV |
| ▸ | S20 | — | 0.211 | 4.809 eV |
| ▸ | S21 | — | 0.099 | 4.902 eV |
| ▸ | S22 | — | 0.021 | 4.940 eV |
| ▸ | S23 | — | 0.305 | 4.951 eV |
| ▸ | S24 | — | 0.007 | 4.983 eV |
| ▸ | S25 | — | 0.025 | 4.999 eV |
| ▸ | S26 | — | 0.253 | 5.039 eV |
| ▸ | S27 | — | 0.325 | 5.047 eV |
| ▸ | S28 | — | 0.219 | 5.095 eV |
| ▸ | S29 | — | 0.058 | 5.113 eV |
| ▸ | S30 | — | 0.433 | 5.134 eV |
| ▸ | S31 | — | 0.027 | 5.173 eV |
| ▸ | S32 | — | 0.100 | 5.235 eV |
| ▸ | S33 | — | 0.006 | 5.287 eV |
| ▸ | S34 | — | 0.361 | 5.321 eV |
| ▸ | S35 | — | 0.154 | 5.340 eV |
| ▸ | S36 | — | 0.065 | 5.354 eV |
| ▸ | S37 | — | 0.005 | 5.388 eV |
| ▸ | S38 | — | 0.121 | 5.432 eV |
| ▸ | S39 | — | 0.158 | 5.470 eV |
| ▸ | S40 | — | 0.169 | 5.510 eV |
| ▸ | S41 | — | 0.001 | 5.526 eV |
| ▸ | S42 | — | 0.017 | 5.551 eV |
| ▸ | S43 | — | 0.025 | 5.616 eV |
| ▸ | S44 | — | 0.208 | 5.681 eV |
| ▸ | S45 | — | 0.066 | 5.742 eV |
| ▸ | S46 | — | 0.054 | 5.752 eV |
| ▸ | S47 | — | 0.018 | 5.824 eV |
| ▸ | S48 | — | 0.056 | 5.838 eV |
| ▸ | S49 | — | 0.020 | 5.858 eV |
| ▸ | S50 | — | 0.048 | 5.893 eV |
| ▸ | S51 | — | 0.010 | 5.957 eV |
| ▸ | S52 | — | 0.003 | 5.972 eV |
| ▸ | S53 | — | 0.033 | 5.984 eV |
| ▸ | S54 | — | 0.008 | 6.003 eV |
| ▸ | S55 | — | 0.018 | 6.047 eV |
| ▸ | S56 | — | 0.007 | 6.064 eV |
| ▸ | S57 | — | 0.005 | 6.121 eV |
| ▸ | S58 | — | 0.056 | 6.168 eV |
| ▸ | S59 | — | 0.021 | 6.189 eV |
| ▸ | S60 | — | 0.003 | 6.238 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -65083.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 18:47:03
Added 2026-09-15 07:39:54
Legacy ID None
System
Full Name 7,14,24,31,41,48-Hexaoxa-2,19,36,52,53,54-hexazatridecacyclo[35.14.1.1^{3,18}.1^{20,35}.0^{4,17}.0^{6,15}.0^{8,13}.0^{21,34}.0^{23,32}.0^{25,30}.0^{38,51}.0^{40,49}.0^{42,47}]tetrapentaconta-1,3,5,8,10,12,15,17,19,21,23(32),25,27,29,33,35,37(52),38,40(49),42,44,46,50-tricosaene
Short Name CID101734393
PubChem CID 101734393
Formula C42H20N6O6
Mass 704.7 u
Point Group C1
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2117 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix