TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.772 | 2.606 eV |
| ▸ | S2 | — | 0.000 | 2.996 eV |
| ▸ | S3 | — | 0.000 | 3.136 eV |
| ▸ | S4 | — | 0.000 | 3.488 eV |
| ▸ | S5 | — | 0.000 | 3.495 eV |
| ▸ | S6 | — | 0.000 | 3.808 eV |
| ▸ | S7 | — | 0.000 | 3.832 eV |
| ▸ | S8 | — | 0.000 | 3.970 eV |
| ▸ | S9 | — | 0.002 | 4.021 eV |
| ▸ | S10 | — | 0.180 | 4.371 eV |
| ▸ | S11 | — | 0.000 | 4.536 eV |
| ▸ | S12 | — | 0.071 | 4.542 eV |
| ▸ | S13 | — | 0.398 | 4.711 eV |
| ▸ | S14 | — | 0.000 | 4.736 eV |
| ▸ | S15 | — | 0.000 | 4.868 eV |
| ▸ | S16 | — | 0.199 | 5.042 eV |
| ▸ | S17 | — | 1.477 | 5.109 eV |
| ▸ | S18 | — | 0.000 | 5.141 eV |
| ▸ | S19 | — | 0.380 | 5.178 eV |
| ▸ | S20 | — | 0.000 | 5.235 eV |
| ▸ | S21 | — | 0.000 | 5.435 eV |
| ▸ | S22 | — | 0.000 | 5.450 eV |
| ▸ | S23 | — | 0.000 | 5.466 eV |
| ▸ | S24 | — | 0.189 | 5.687 eV |
| ▸ | S25 | — | 0.000 | 5.710 eV |
| ▸ | S26 | — | 0.002 | 5.749 eV |
| ▸ | S27 | — | 0.000 | 5.790 eV |
| ▸ | S28 | — | 0.321 | 5.828 eV |
| ▸ | S29 | — | 0.000 | 5.862 eV |
| ▸ | S30 | — | 0.000 | 5.894 eV |
| ▸ | S31 | — | 0.030 | 5.902 eV |
| ▸ | S32 | — | 0.000 | 5.912 eV |
| ▸ | S33 | — | 0.055 | 5.924 eV |
| ▸ | S34 | — | 0.000 | 5.945 eV |
| ▸ | S35 | — | 0.000 | 5.971 eV |
| ▸ | S36 | — | 0.000 | 5.975 eV |
| ▸ | S37 | — | 0.000 | 6.174 eV |
| ▸ | S38 | — | 0.165 | 6.185 eV |
| ▸ | S39 | — | 0.000 | 6.227 eV |
| ▸ | S40 | — | 0.000 | 6.229 eV |
| ▸ | S41 | — | 0.108 | 6.247 eV |
| ▸ | S42 | — | 0.000 | 6.293 eV |
| ▸ | S43 | — | 0.000 | 6.303 eV |
| ▸ | S44 | — | 0.000 | 6.304 eV |
| ▸ | S45 | — | 0.084 | 6.321 eV |
| ▸ | S46 | — | 0.000 | 6.471 eV |
| ▸ | S47 | — | 0.000 | 6.476 eV |
| ▸ | S48 | — | 0.001 | 6.554 eV |
| ▸ | S49 | — | 0.580 | 6.556 eV |
| ▸ | S50 | — | 0.000 | 6.581 eV |
| ▸ | S51 | — | 0.000 | 6.590 eV |
| ▸ | S52 | — | 0.000 | 6.601 eV |
| ▸ | S53 | — | 0.000 | 6.623 eV |
| ▸ | S54 | — | 0.183 | 6.698 eV |
| ▸ | S55 | — | 0.000 | 6.731 eV |
| ▸ | S56 | — | 0.000 | 6.742 eV |
| ▸ | S57 | — | 0.000 | 6.755 eV |
| ▸ | S58 | — | 0.362 | 6.771 eV |
| ▸ | S59 | — | 0.000 | 6.779 eV |
| ▸ | S60 | — | 0.000 | 6.844 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -65435.43
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:50:37
Added 2026-09-15 10:51:46
Legacy ID None
System
Full Name 7,16-Dichloro-6,15-dihydro-5,9,14,18-anthrazinetetrone
Short Name Vat Blue 6
PubChem CID 8532
Formula C28H12Cl2N2O4
Mass 511.3 u
Point Group C1
Orientation xz
Aliases
15,30-dichloro-2,17-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
5,9,14,18-Anthrazinetetrone, 7,16-dichloro-6,15-dihydro-
7,16-dichloro-6,15-dihydrodinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18-tetrone
7,16-Dichlorodinaphtho[2,3-a:2',3'-h]-phenazine-5,9,14,18(6H,15H)-tetraone
7,16-Dichlorodinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18(6H,15H)-tetraone
Blue K
D&C Blue 9
Vat Blue K
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 |
|---|---|---|---|---|---|---|---|
| 2322 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix