TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.064 | 1.792 eV |
| ▸ | S2 | A" | 0.002 | 2.244 eV |
| ▸ | S3 | A' | 0.016 | 2.579 eV |
| ▸ | S4 | A" | 0.317 | 2.657 eV |
| ▸ | S5 | A" | 0.019 | 2.941 eV |
| ▸ | S6 | A' | 0.073 | 3.209 eV |
| ▸ | S7 | A" | 0.004 | 3.234 eV |
| ▸ | S8 | A' | 0.006 | 3.537 eV |
| ▸ | S9 | A" | 0.163 | 3.661 eV |
| ▸ | S10 | A' | 0.017 | 3.835 eV |
| ▸ | S11 | A" | 0.013 | 4.048 eV |
| ▸ | S12 | A' | 0.027 | 4.132 eV |
| ▸ | S13 | A" | 0.012 | 4.137 eV |
| ▸ | S14 | A' | 0.067 | 4.217 eV |
| ▸ | S15 | A' | 0.001 | 4.277 eV |
| ▸ | S16 | A' | 0.005 | 4.424 eV |
| ▸ | S17 | A" | 0.022 | 4.448 eV |
| ▸ | S18 | A" | 0.071 | 4.506 eV |
| ▸ | S19 | A" | 0.000 | 4.517 eV |
| ▸ | S20 | A' | 0.073 | 4.565 eV |
| ▸ | S21 | A" | 0.124 | 4.601 eV |
| ▸ | S22 | A" | 0.063 | 4.651 eV |
| ▸ | S23 | A' | 0.016 | 4.680 eV |
| ▸ | S24 | A" | 0.907 | 4.768 eV |
| ▸ | S25 | A" | 0.006 | 4.803 eV |
| ▸ | S26 | A' | 0.091 | 4.856 eV |
| ▸ | S27 | A" | 0.020 | 4.947 eV |
| ▸ | S28 | A' | 0.210 | 4.956 eV |
| ▸ | S29 | A" | 0.070 | 4.991 eV |
| ▸ | S30 | A" | 0.024 | 5.025 eV |
| ▸ | S31 | A' | 0.010 | 5.034 eV |
| ▸ | S32 | A" | 0.706 | 5.139 eV |
| ▸ | S33 | A' | 0.168 | 5.181 eV |
| ▸ | S34 | A" | 0.162 | 5.267 eV |
| ▸ | S35 | A' | 0.075 | 5.279 eV |
| ▸ | S36 | A' | 0.052 | 5.322 eV |
| ▸ | S37 | A" | 0.013 | 5.346 eV |
| ▸ | S38 | A' | 0.104 | 5.408 eV |
| ▸ | S39 | A" | 0.352 | 5.467 eV |
| ▸ | S40 | A' | 0.001 | 5.479 eV |
| ▸ | S41 | A" | 0.101 | 5.508 eV |
| ▸ | S42 | A' | 0.008 | 5.532 eV |
| ▸ | S43 | A' | 0.037 | 5.622 eV |
| ▸ | S44 | A" | 0.053 | 5.658 eV |
| ▸ | S45 | A' | 0.011 | 5.660 eV |
| ▸ | S46 | A' | 0.089 | 5.704 eV |
| ▸ | S47 | A" | 0.136 | 5.728 eV |
| ▸ | S48 | A" | 0.007 | 5.745 eV |
| ▸ | S49 | A' | 0.004 | 5.752 eV |
| ▸ | S50 | A" | 0.007 | 5.802 eV |
| ▸ | S51 | A" | 0.001 | 5.805 eV |
| ▸ | S52 | A' | 0.049 | 5.838 eV |
| ▸ | S53 | A" | 0.030 | 5.841 eV |
| ▸ | S54 | A' | 0.020 | 5.849 eV |
| ▸ | S55 | A" | 0.114 | 5.908 eV |
| ▸ | S56 | A' | 0.006 | 5.935 eV |
| ▸ | S57 | A' | 0.011 | 5.968 eV |
| ▸ | S58 | A" | 0.049 | 5.973 eV |
| ▸ | S59 | A" | 0.002 | 6.023 eV |
| ▸ | S60 | A" | 0.017 | 6.064 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -59814.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 06:49:49
Added 2026-09-15 10:45:17
Legacy ID None
System
Full Name 16-Chloro-2,15,17,30,42,43-hexaza-16-boraundecacyclo[29.10.1.1^{14,18}.0^{3,15}.0^{4,13}.0^{6,11}.0^{17,29}.0^{19,28}.0^{21,26}.0^{32,41}.0^{34,39}]tritetraconta-1(41),3,5,7,9,11,13,18,20,22,24,26,28,31,33,35,37,39-octadecaene
Short Name CID71309998
PubChem CID 71309998
Formula C36H22BClN6
Mass 584.9 u
Point Group Cs
Orientation xy
Aliases 16-Chloro-2,15,17,30,42,43-hexaaza-16-boraundecacyclo[29.10.1.1^{14,18}.0^{3,15}.0^{4,13}.0^{6,11}.0^{17,29}.0^{19,28}.0^{21,26}.0^{32,41}.0^{34,39}]tritetraconta-1(41),3,5,7,9,11,13,18,20,22,24,26,28,31,33,35,37,39-octadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2315 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix