TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.253 eV |
| ▸ | S2 | — | 0.280 | 3.321 eV |
| ▸ | S3 | — | 0.000 | 3.396 eV |
| ▸ | S4 | — | 0.000 | 3.396 eV |
| ▸ | S5 | — | 0.000 | 3.421 eV |
| ▸ | S6 | — | 0.000 | 3.533 eV |
| ▸ | S7 | — | 1.286 | 3.602 eV |
| ▸ | S8 | — | 0.000 | 3.683 eV |
| ▸ | S9 | — | 0.000 | 3.695 eV |
| ▸ | S10 | — | 0.000 | 3.695 eV |
| ▸ | S11 | — | 0.319 | 3.813 eV |
| ▸ | S12 | — | 0.000 | 3.848 eV |
| ▸ | S13 | — | 0.000 | 4.024 eV |
| ▸ | S14 | — | 0.041 | 4.241 eV |
| ▸ | S15 | — | 0.109 | 4.499 eV |
| ▸ | S16 | — | 0.002 | 4.499 eV |
| ▸ | S17 | — | 0.000 | 4.661 eV |
| ▸ | S18 | — | 0.071 | 4.709 eV |
| ▸ | S19 | — | 0.000 | 4.796 eV |
| ▸ | S20 | — | 0.025 | 4.811 eV |
| ▸ | S21 | — | 0.000 | 4.919 eV |
| ▸ | S22 | — | 1.781 | 4.970 eV |
| ▸ | S23 | — | 0.060 | 5.028 eV |
| ▸ | S24 | — | 0.000 | 5.073 eV |
| ▸ | S25 | — | 0.000 | 5.147 eV |
| ▸ | S26 | — | 0.522 | 5.154 eV |
| ▸ | S27 | — | 0.073 | 5.218 eV |
| ▸ | S28 | — | 0.000 | 5.233 eV |
| ▸ | S29 | — | 0.000 | 5.297 eV |
| ▸ | S30 | — | 0.190 | 5.343 eV |
| ▸ | S31 | — | 0.000 | 5.355 eV |
| ▸ | S32 | — | 0.000 | 5.366 eV |
| ▸ | S33 | — | 0.225 | 5.442 eV |
| ▸ | S34 | — | 0.000 | 5.443 eV |
| ▸ | S35 | — | 0.000 | 5.485 eV |
| ▸ | S36 | — | 0.675 | 5.560 eV |
| ▸ | S37 | — | 0.000 | 5.573 eV |
| ▸ | S38 | — | 0.000 | 5.642 eV |
| ▸ | S39 | — | 0.000 | 5.677 eV |
| ▸ | S40 | — | 0.000 | 5.678 eV |
| ▸ | S41 | — | 0.026 | 5.689 eV |
| ▸ | S42 | — | 0.000 | 5.728 eV |
| ▸ | S43 | — | 0.141 | 5.731 eV |
| ▸ | S44 | — | 0.000 | 5.744 eV |
| ▸ | S45 | — | 0.226 | 5.829 eV |
| ▸ | S46 | — | 0.060 | 5.859 eV |
| ▸ | S47 | — | 0.000 | 5.863 eV |
| ▸ | S48 | — | 0.000 | 5.873 eV |
| ▸ | S49 | — | 0.000 | 5.885 eV |
| ▸ | S50 | — | 0.000 | 5.901 eV |
| ▸ | S51 | — | 0.000 | 5.911 eV |
| ▸ | S52 | — | 0.000 | 5.921 eV |
| ▸ | S53 | — | 0.494 | 5.931 eV |
| ▸ | S54 | — | 0.125 | 6.024 eV |
| ▸ | S55 | — | 0.000 | 6.043 eV |
| ▸ | S56 | — | 0.000 | 6.047 eV |
| ▸ | S57 | — | 0.000 | 6.069 eV |
| ▸ | S58 | — | 0.000 | 6.085 eV |
| ▸ | S59 | — | 0.146 | 6.095 eV |
| ▸ | S60 | — | 0.000 | 6.120 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -59097.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 09:59:22
Added 2026-09-15 10:48:30
Legacy ID None
System
Full Name Dinaphtho[2,3-i:2',3'-i']benzo[1,2-a:4,5-a']dicarbazole-5,7,12,17,19,24(6H,18H)-hexone
Short Name Vat Orange 11
PubChem CID 75113
Formula C42H18N2O6
Mass 646.6 u
Point Group C1
Orientation xz
Aliases
5,27-diazaundecacyclo[23.19.0.0^{3,23}.0^{4,20}.0^{6,19}.0^{7,16}.0^{9,14}.0^{26,42}.0^{28,41}.0^{29,38}.0^{31,36}]tetratetraconta-1(25),3(23),4(20),6(19),7(16),9,11,13,17,21,26(42),28(41),29(38),31,33,35,39,43-octadecaene-2,8,15,24,30,37-hexone
6,18-Dihydrodinaphtho(2,3-i:2',3'-i')benzo(1,2-a:4,5-a')dicarbazole-5,7,12,17,19,24-hexone
6,18-Dihydrodinaphtho[2,3-i:2',3'-i']benzo[1,2-a:4,5-a']dicarbazole-5,7,12,17,19,24-hexone
C.I.Vat Orange 11
CI Vat orange 11
Dinaphtho(2,3-i:2',3'-i')benzo(1,2-a:4,5-a')dicarbazole-5,7,12,17,19,24(6H,18H)-hexone
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 |
|---|---|---|---|---|---|---|---|
| 2319 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix