TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.548 | 2.201 eV |
| ▸ | S2 | — | 0.432 | 2.412 eV |
| ▸ | S3 | — | 0.057 | 3.345 eV |
| ▸ | S4 | — | 0.021 | 3.528 eV |
| ▸ | S5 | — | 0.038 | 3.842 eV |
| ▸ | S6 | — | 0.196 | 3.893 eV |
| ▸ | S7 | — | 0.111 | 3.983 eV |
| ▸ | S8 | — | 0.048 | 4.090 eV |
| ▸ | S9 | — | 0.020 | 4.289 eV |
| ▸ | S10 | — | 0.010 | 4.345 eV |
| ▸ | S11 | — | 0.003 | 4.358 eV |
| ▸ | S12 | — | 0.056 | 4.463 eV |
| ▸ | S13 | — | 0.574 | 4.601 eV |
| ▸ | S14 | — | 0.119 | 4.642 eV |
| ▸ | S15 | — | 0.462 | 4.697 eV |
| ▸ | S16 | — | 0.079 | 4.721 eV |
| ▸ | S17 | — | 0.310 | 4.804 eV |
| ▸ | S18 | — | 0.395 | 4.867 eV |
| ▸ | S19 | — | 0.250 | 4.934 eV |
| ▸ | S20 | — | 0.276 | 5.037 eV |
| ▸ | S21 | — | 0.367 | 5.052 eV |
| ▸ | S22 | — | 0.017 | 5.106 eV |
| ▸ | S23 | — | 0.229 | 5.115 eV |
| ▸ | S24 | — | 0.001 | 5.178 eV |
| ▸ | S25 | — | 0.097 | 5.264 eV |
| ▸ | S26 | — | 0.172 | 5.329 eV |
| ▸ | S27 | — | 0.040 | 5.343 eV |
| ▸ | S28 | — | 0.032 | 5.407 eV |
| ▸ | S29 | — | 0.198 | 5.434 eV |
| ▸ | S30 | — | 0.181 | 5.529 eV |
| ▸ | S31 | — | 0.030 | 5.563 eV |
| ▸ | S32 | — | 0.708 | 5.600 eV |
| ▸ | S33 | — | 0.037 | 5.667 eV |
| ▸ | S34 | — | 0.362 | 5.700 eV |
| ▸ | S35 | — | 0.021 | 5.778 eV |
| ▸ | S36 | — | 0.249 | 5.781 eV |
| ▸ | S37 | — | 0.079 | 5.810 eV |
| ▸ | S38 | — | 0.045 | 5.959 eV |
| ▸ | S39 | — | 0.076 | 6.006 eV |
| ▸ | S40 | — | 0.016 | 6.039 eV |
| ▸ | S41 | — | 0.260 | 6.072 eV |
| ▸ | S42 | — | 0.192 | 6.103 eV |
| ▸ | S43 | — | 0.039 | 6.123 eV |
| ▸ | S44 | — | 0.015 | 6.182 eV |
| ▸ | S45 | — | 0.103 | 6.235 eV |
| ▸ | S46 | — | 0.034 | 6.263 eV |
| ▸ | S47 | — | 0.025 | 6.304 eV |
| ▸ | S48 | — | 0.049 | 6.344 eV |
| ▸ | S49 | — | 0.011 | 6.355 eV |
| ▸ | S50 | — | 0.070 | 6.414 eV |
| ▸ | S51 | — | 0.134 | 6.434 eV |
| ▸ | S52 | — | 0.095 | 6.464 eV |
| ▸ | S53 | — | 0.035 | 6.491 eV |
| ▸ | S54 | — | 0.005 | 6.545 eV |
| ▸ | S55 | — | 0.042 | 6.553 eV |
| ▸ | S56 | — | 0.033 | 6.574 eV |
| ▸ | S57 | — | 0.003 | 6.595 eV |
| ▸ | S58 | — | 0.031 | 6.624 eV |
| ▸ | S59 | — | 0.040 | 6.643 eV |
| ▸ | S60 | — | 0.097 | 6.675 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42401.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:22:30
Added 2026-09-15 09:48:53
Legacy ID None
System
Full Name 2,15,24,36,37,38-Hexazanonacyclo[23.10.1.1^{3,14}.1^{16,23}.0^{4,13}.0^{6,11}.0^{17,22}.0^{26,35}.0^{28,33}]octatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
Short Name CID160590535
PubChem CID 160590535
Formula C32H18N6
Mass 486.5 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 |
|---|---|---|---|---|---|---|---|
| 2259 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix