TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 1.311 | 2.725 eV |
| ▸ | S2 | A" | 0.000 | 3.392 eV |
| ▸ | S3 | A' | 0.000 | 3.395 eV |
| ▸ | S4 | A" | 0.020 | 3.615 eV |
| ▸ | S5 | A' | 0.013 | 3.673 eV |
| ▸ | S6 | A" | 0.000 | 3.726 eV |
| ▸ | S7 | A' | 0.022 | 3.906 eV |
| ▸ | S8 | A" | 0.005 | 3.920 eV |
| ▸ | S9 | A' | 0.037 | 4.006 eV |
| ▸ | S10 | A' | 0.003 | 4.118 eV |
| ▸ | S11 | A" | 0.031 | 4.150 eV |
| ▸ | S12 | A" | 0.006 | 4.259 eV |
| ▸ | S13 | A' | 0.078 | 4.327 eV |
| ▸ | S14 | A" | 0.033 | 4.456 eV |
| ▸ | S15 | A' | 0.012 | 4.478 eV |
| ▸ | S16 | A" | 0.000 | 4.581 eV |
| ▸ | S17 | A' | 0.000 | 4.589 eV |
| ▸ | S18 | A" | 0.004 | 4.621 eV |
| ▸ | S19 | A' | 0.000 | 4.702 eV |
| ▸ | S20 | A" | 0.042 | 5.013 eV |
| ▸ | S21 | A' | 0.082 | 5.175 eV |
| ▸ | S22 | A" | 0.010 | 5.179 eV |
| ▸ | S23 | A' | 0.002 | 5.246 eV |
| ▸ | S24 | A" | 0.319 | 5.270 eV |
| ▸ | S25 | A" | 0.001 | 5.290 eV |
| ▸ | S26 | A' | 0.026 | 5.321 eV |
| ▸ | S27 | A' | 0.012 | 5.362 eV |
| ▸ | S28 | A" | 0.185 | 5.466 eV |
| ▸ | S29 | A' | 0.167 | 5.472 eV |
| ▸ | S30 | A' | 0.082 | 5.544 eV |
| ▸ | S31 | A" | 0.575 | 5.564 eV |
| ▸ | S32 | A" | 0.194 | 5.584 eV |
| ▸ | S33 | A' | 0.077 | 5.639 eV |
| ▸ | S34 | A" | 0.000 | 5.704 eV |
| ▸ | S35 | A" | 0.006 | 5.720 eV |
| ▸ | S36 | A' | 0.019 | 5.730 eV |
| ▸ | S37 | A" | 0.290 | 5.786 eV |
| ▸ | S38 | A' | 0.019 | 5.798 eV |
| ▸ | S39 | A" | 0.592 | 5.813 eV |
| ▸ | S40 | A' | 0.176 | 5.842 eV |
| ▸ | S41 | A' | 0.009 | 5.859 eV |
| ▸ | S42 | A" | 0.043 | 5.898 eV |
| ▸ | S43 | A' | 0.004 | 5.903 eV |
| ▸ | S44 | A" | 0.103 | 5.903 eV |
| ▸ | S45 | A' | 0.030 | 5.932 eV |
| ▸ | S46 | A" | 0.057 | 5.953 eV |
| ▸ | S47 | A' | 0.057 | 6.038 eV |
| ▸ | S48 | A" | 0.317 | 6.048 eV |
| ▸ | S49 | A' | 0.075 | 6.066 eV |
| ▸ | S50 | A' | 0.010 | 6.096 eV |
| ▸ | S51 | A' | 0.024 | 6.119 eV |
| ▸ | S52 | A" | 0.013 | 6.123 eV |
| ▸ | S53 | A" | 0.225 | 6.138 eV |
| ▸ | S54 | A' | 0.096 | 6.148 eV |
| ▸ | S55 | A' | 0.025 | 6.208 eV |
| ▸ | S56 | A" | 0.016 | 6.211 eV |
| ▸ | S57 | A" | 0.000 | 6.250 eV |
| ▸ | S58 | A" | 0.007 | 6.297 eV |
| ▸ | S59 | A' | 0.150 | 6.317 eV |
| ▸ | S60 | A" | 0.013 | 6.318 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50730.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:36:28
Added 2026-09-15 10:18:34
Legacy ID None
System
Full Name 15,18-Dinitroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
Short Name Vat Black K
PubChem CID 49852
Formula C34H14N2O6
Mass 546.5 u
Point Group Cs
Orientation zx
Aliases
29,33-dinitrononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, 15,18-dinitro-
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 15,18-dinitro-
Vat Black S
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 |
|---|---|---|---|---|---|---|---|
| 2286 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix