TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.628 | 2.134 eV |
| ▸ | S2 | B1 | 0.595 | 2.228 eV |
| ▸ | S3 | B2 | 0.000 | 2.832 eV |
| ▸ | S4 | A2 | 0.000 | 2.836 eV |
| ▸ | S5 | B1 | 0.017 | 3.137 eV |
| ▸ | S6 | A1 | 0.003 | 3.173 eV |
| ▸ | S7 | A2 | 0.000 | 3.245 eV |
| ▸ | S8 | B1 | 0.443 | 3.308 eV |
| ▸ | S9 | A1 | 0.054 | 3.503 eV |
| ▸ | S10 | A1 | 0.001 | 3.544 eV |
| ▸ | S11 | B2 | 0.971 | 3.546 eV |
| ▸ | S12 | B1 | 0.104 | 3.572 eV |
| ▸ | S13 | B2 | 0.126 | 3.633 eV |
| ▸ | S14 | A1 | 0.032 | 3.668 eV |
| ▸ | S15 | A1 | 0.002 | 3.711 eV |
| ▸ | S16 | A2 | 0.000 | 3.779 eV |
| ▸ | S17 | B2 | 0.004 | 3.814 eV |
| ▸ | S18 | B2 | 0.001 | 3.927 eV |
| ▸ | S19 | B1 | 0.008 | 3.937 eV |
| ▸ | S20 | A2 | 0.000 | 3.940 eV |
| ▸ | S21 | B1 | 0.027 | 4.012 eV |
| ▸ | S22 | A2 | 0.000 | 4.161 eV |
| ▸ | S23 | A1 | 0.010 | 4.195 eV |
| ▸ | S24 | B1 | 1.452 | 4.210 eV |
| ▸ | S25 | B2 | 0.916 | 4.237 eV |
| ▸ | S26 | A2 | 0.000 | 4.393 eV |
| ▸ | S27 | A1 | 0.001 | 4.404 eV |
| ▸ | S28 | B2 | 0.233 | 4.405 eV |
| ▸ | S29 | A2 | 0.000 | 4.462 eV |
| ▸ | S30 | B1 | 0.166 | 4.487 eV |
| ▸ | S31 | A1 | 0.005 | 4.543 eV |
| ▸ | S32 | B1 | 0.020 | 4.551 eV |
| ▸ | S33 | A2 | 0.000 | 4.566 eV |
| ▸ | S34 | B2 | 0.042 | 4.590 eV |
| ▸ | S35 | B1 | 0.001 | 4.609 eV |
| ▸ | S36 | A1 | 0.015 | 4.624 eV |
| ▸ | S37 | B2 | 0.046 | 4.662 eV |
| ▸ | S38 | A1 | 0.025 | 4.668 eV |
| ▸ | S39 | A2 | 0.000 | 4.733 eV |
| ▸ | S40 | A1 | 0.013 | 4.734 eV |
| ▸ | S41 | B1 | 0.003 | 4.775 eV |
| ▸ | S42 | B2 | 0.249 | 4.789 eV |
| ▸ | S43 | A2 | 0.000 | 4.815 eV |
| ▸ | S44 | B2 | 0.220 | 4.874 eV |
| ▸ | S45 | A2 | 0.000 | 4.889 eV |
| ▸ | S46 | A2 | 0.000 | 4.915 eV |
| ▸ | S47 | A2 | 0.000 | 4.954 eV |
| ▸ | S48 | B1 | 0.093 | 4.968 eV |
| ▸ | S49 | A1 | 0.000 | 5.009 eV |
| ▸ | S50 | B2 | 0.068 | 5.064 eV |
| ▸ | S51 | A2 | 0.000 | 5.079 eV |
| ▸ | S52 | B1 | 0.019 | 5.092 eV |
| ▸ | S53 | B1 | 0.022 | 5.113 eV |
| ▸ | S54 | B2 | 0.014 | 5.117 eV |
| ▸ | S55 | B2 | 0.003 | 5.163 eV |
| ▸ | S56 | A1 | 0.001 | 5.173 eV |
| ▸ | S57 | A2 | 0.000 | 5.192 eV |
| ▸ | S58 | B1 | 0.198 | 5.225 eV |
| ▸ | S59 | A2 | 0.000 | 5.231 eV |
| ▸ | S60 | B2 | 0.305 | 5.248 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -78823.22
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 05:39:16
Added 2026-09-15 09:49:56
Legacy ID None
System
Full Name 2,19,36,53,69,70,71,72-Octazaheptadecacyclo[52.14.1.1^{3,18}.1^{20,35}.1^{37,52}.0^{4,17}.0^{5,10}.0^{11,16}.0^{21,34}.0^{22,27}.0^{28,33}.0^{38,51}.0^{39,44}.0^{45,50}.0^{55,68}.0^{56,61}.0^{62,67}]doheptaconta-1,3,5,7,9,11,13,15,17,19,21(34),22,24,26,28,30,32,35(71),36,38(51),39,41,43,45,47,49,52,54(69),55(68),56,58,60,62,64,66-pentatriacontaene
Short Name CID16164493
PubChem CID 16164493
Formula C64H34N8
Mass 915.0 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 2260 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix