TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.211 | 2.822 eV |
| ▸ | S2 | B | 0.487 | 3.167 eV |
| ▸ | S3 | B | 0.200 | 3.321 eV |
| ▸ | S4 | B | 0.000 | 3.379 eV |
| ▸ | S5 | A | 0.000 | 3.380 eV |
| ▸ | S6 | B | 0.000 | 3.413 eV |
| ▸ | S7 | A | 0.109 | 3.458 eV |
| ▸ | S8 | A | 0.000 | 3.676 eV |
| ▸ | S9 | B | 0.000 | 3.687 eV |
| ▸ | S10 | A | 0.000 | 3.687 eV |
| ▸ | S11 | A | 0.223 | 3.852 eV |
| ▸ | S12 | B | 0.215 | 3.896 eV |
| ▸ | S13 | B | 0.227 | 4.181 eV |
| ▸ | S14 | A | 0.011 | 4.183 eV |
| ▸ | S15 | A | 0.047 | 4.408 eV |
| ▸ | S16 | A | 0.027 | 4.442 eV |
| ▸ | S17 | B | 0.123 | 4.481 eV |
| ▸ | S18 | A | 0.004 | 4.484 eV |
| ▸ | S19 | B | 0.002 | 4.619 eV |
| ▸ | S20 | B | 0.165 | 4.684 eV |
| ▸ | S21 | B | 0.773 | 4.701 eV |
| ▸ | S22 | A | 0.094 | 4.923 eV |
| ▸ | S23 | B | 0.016 | 4.929 eV |
| ▸ | S24 | A | 0.093 | 4.987 eV |
| ▸ | S25 | B | 0.415 | 4.999 eV |
| ▸ | S26 | A | 0.284 | 5.067 eV |
| ▸ | S27 | B | 0.000 | 5.142 eV |
| ▸ | S28 | A | 0.000 | 5.182 eV |
| ▸ | S29 | B | 0.006 | 5.226 eV |
| ▸ | S30 | A | 0.112 | 5.245 eV |
| ▸ | S31 | A | 0.683 | 5.313 eV |
| ▸ | S32 | A | 0.145 | 5.359 eV |
| ▸ | S33 | B | 0.110 | 5.372 eV |
| ▸ | S34 | B | 0.478 | 5.395 eV |
| ▸ | S35 | B | 0.001 | 5.451 eV |
| ▸ | S36 | A | 0.000 | 5.468 eV |
| ▸ | S37 | B | 0.004 | 5.519 eV |
| ▸ | S38 | A | 0.036 | 5.523 eV |
| ▸ | S39 | A | 0.073 | 5.540 eV |
| ▸ | S40 | B | 0.005 | 5.646 eV |
| ▸ | S41 | B | 0.001 | 5.650 eV |
| ▸ | S42 | A | 0.000 | 5.653 eV |
| ▸ | S43 | A | 0.018 | 5.660 eV |
| ▸ | S44 | A | 0.004 | 5.689 eV |
| ▸ | S45 | B | 0.029 | 5.714 eV |
| ▸ | S46 | B | 0.000 | 5.744 eV |
| ▸ | S47 | A | 0.000 | 5.744 eV |
| ▸ | S48 | B | 0.158 | 5.807 eV |
| ▸ | S49 | B | 0.039 | 5.837 eV |
| ▸ | S50 | A | 0.085 | 5.885 eV |
| ▸ | S51 | B | 0.025 | 5.952 eV |
| ▸ | S52 | A | 0.006 | 5.958 eV |
| ▸ | S53 | A | 0.000 | 6.012 eV |
| ▸ | S54 | B | 0.313 | 6.013 eV |
| ▸ | S55 | B | 0.016 | 6.014 eV |
| ▸ | S56 | A | 0.194 | 6.023 eV |
| ▸ | S57 | B | 0.001 | 6.035 eV |
| ▸ | S58 | A | 0.019 | 6.038 eV |
| ▸ | S59 | A | 0.000 | 6.050 eV |
| ▸ | S60 | B | 0.007 | 6.093 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -59097.52
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 10:35:54
Added 2026-09-15 10:42:59
Legacy ID None
System
Full Name 6,23-Dihydrodinaphtho[2,3-a:2',3'-i]naphtho[2',3':6,7]indolo[2,3-c]carbazole-5,7,12,17,22,24-hexone
Short Name Vat Brown 1
PubChem CID 62448
Formula C42H18N2O6
Mass 646.6 u
Point Group C2
Orientation yz
Aliases
17,30-diazaundecacyclo[27.15.0.0^{2,18}.0^{3,16}.0^{6,15}.0^{8,13}.0^{19,28}.0^{21,26}.0^{31,44}.0^{32,41}.0^{34,39}]tetratetraconta-1,3(16),4,6(15),8,10,12,18,21,23,25,28,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone
Brown SK
Hned kypova 1
VAT BROWN SK
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 |
|---|---|---|---|---|---|---|---|
| 2313 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix