TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.026 | 3.279 eV |
| ▸ | S2 | — | 0.019 | 3.478 eV |
| ▸ | S3 | — | 0.002 | 3.692 eV |
| ▸ | S4 | — | 0.066 | 3.814 eV |
| ▸ | S5 | — | 1.003 | 4.102 eV |
| ▸ | S6 | — | 1.458 | 4.117 eV |
| ▸ | S7 | — | 0.363 | 4.298 eV |
| ▸ | S8 | — | 0.008 | 4.377 eV |
| ▸ | S9 | — | 0.022 | 4.411 eV |
| ▸ | S10 | — | 0.027 | 4.412 eV |
| ▸ | S11 | — | 0.031 | 4.517 eV |
| ▸ | S12 | — | 0.079 | 4.558 eV |
| ▸ | S13 | — | 0.002 | 4.664 eV |
| ▸ | S14 | — | 0.017 | 4.692 eV |
| ▸ | S15 | — | 0.003 | 4.715 eV |
| ▸ | S16 | — | 0.001 | 4.851 eV |
| ▸ | S17 | — | 0.053 | 4.937 eV |
| ▸ | S18 | — | 0.090 | 4.943 eV |
| ▸ | S19 | — | 0.001 | 4.951 eV |
| ▸ | S20 | — | 0.138 | 5.027 eV |
| ▸ | S21 | — | 0.050 | 5.087 eV |
| ▸ | S22 | — | 0.155 | 5.122 eV |
| ▸ | S23 | — | 0.004 | 5.200 eV |
| ▸ | S24 | — | 0.007 | 5.203 eV |
| ▸ | S25 | — | 0.203 | 5.293 eV |
| ▸ | S26 | — | 0.046 | 5.310 eV |
| ▸ | S27 | — | 0.071 | 5.344 eV |
| ▸ | S28 | — | 0.009 | 5.434 eV |
| ▸ | S29 | — | 0.042 | 5.475 eV |
| ▸ | S30 | — | 0.042 | 5.508 eV |
| ▸ | S31 | — | 0.030 | 5.557 eV |
| ▸ | S32 | — | 0.005 | 5.589 eV |
| ▸ | S33 | — | 0.003 | 5.658 eV |
| ▸ | S34 | — | 0.084 | 5.672 eV |
| ▸ | S35 | — | 0.055 | 5.691 eV |
| ▸ | S36 | — | 0.111 | 5.698 eV |
| ▸ | S37 | — | 0.068 | 5.719 eV |
| ▸ | S38 | — | 0.036 | 5.748 eV |
| ▸ | S39 | — | 0.009 | 5.775 eV |
| ▸ | S40 | — | 0.141 | 5.832 eV |
| ▸ | S41 | — | 0.076 | 5.864 eV |
| ▸ | S42 | — | 0.343 | 5.907 eV |
| ▸ | S43 | — | 0.097 | 5.922 eV |
| ▸ | S44 | — | 0.797 | 5.945 eV |
| ▸ | S45 | — | 0.498 | 5.974 eV |
| ▸ | S46 | — | 0.005 | 6.012 eV |
| ▸ | S47 | — | 0.111 | 6.052 eV |
| ▸ | S48 | — | 0.057 | 6.151 eV |
| ▸ | S49 | — | 0.203 | 6.169 eV |
| ▸ | S50 | — | 0.057 | 6.186 eV |
| ▸ | S51 | — | 0.023 | 6.201 eV |
| ▸ | S52 | — | 0.200 | 6.285 eV |
| ▸ | S53 | — | 0.722 | 6.320 eV |
| ▸ | S54 | — | 0.409 | 6.333 eV |
| ▸ | S55 | — | 0.077 | 6.343 eV |
| ▸ | S56 | — | 0.339 | 6.399 eV |
| ▸ | S57 | — | 0.758 | 6.402 eV |
| ▸ | S58 | — | 0.108 | 6.432 eV |
| ▸ | S59 | — | 0.075 | 6.446 eV |
| ▸ | S60 | — | 0.109 | 6.456 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48986.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 05:32:39
Added 2026-09-15 08:58:09
Legacy ID None
System
Full Name 6-N,11-N-dimethyltridecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{27,32}.0^{31,36}.0^{37,42}]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine
Short Name CID139258116
PubChem CID 139258116
Formula C44H24N2
Mass 580.7 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 |
|---|---|---|---|---|---|---|---|
| 2201 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix