TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.851 | 2.525 eV |
| ▸ | S2 | Ag | 0.000 | 3.023 eV |
| ▸ | S3 | Ag | 0.000 | 3.049 eV |
| ▸ | S4 | Bg | 0.000 | 3.473 eV |
| ▸ | S5 | Au | 0.000 | 3.480 eV |
| ▸ | S6 | Bg | 0.000 | 3.811 eV |
| ▸ | S7 | Au | 0.000 | 3.837 eV |
| ▸ | S8 | Ag | 0.000 | 4.028 eV |
| ▸ | S9 | Bu | 0.000 | 4.058 eV |
| ▸ | S10 | Bu | 0.139 | 4.365 eV |
| ▸ | S11 | Ag | 0.000 | 4.552 eV |
| ▸ | S12 | Bu | 0.077 | 4.558 eV |
| ▸ | S13 | Ag | 0.000 | 4.687 eV |
| ▸ | S14 | Bu | 0.078 | 4.733 eV |
| ▸ | S15 | Ag | 0.000 | 4.831 eV |
| ▸ | S16 | Ag | 0.000 | 5.103 eV |
| ▸ | S17 | Bu | 0.221 | 5.110 eV |
| ▸ | S18 | Bu | 2.099 | 5.150 eV |
| ▸ | S19 | Ag | 0.000 | 5.225 eV |
| ▸ | S20 | Au | 0.000 | 5.424 eV |
| ▸ | S21 | Bg | 0.000 | 5.435 eV |
| ▸ | S22 | Bu | 0.117 | 5.473 eV |
| ▸ | S23 | Bu | 0.170 | 5.571 eV |
| ▸ | S24 | Ag | 0.000 | 5.666 eV |
| ▸ | S25 | Ag | 0.000 | 5.765 eV |
| ▸ | S26 | Au | 0.000 | 5.852 eV |
| ▸ | S27 | Bu | 0.294 | 5.870 eV |
| ▸ | S28 | Bg | 0.000 | 5.875 eV |
| ▸ | S29 | Au | 0.004 | 5.891 eV |
| ▸ | S30 | Bu | 0.001 | 5.893 eV |
| ▸ | S31 | Au | 0.000 | 5.921 eV |
| ▸ | S32 | Ag | 0.000 | 5.982 eV |
| ▸ | S33 | Bu | 0.077 | 5.986 eV |
| ▸ | S34 | Bg | 0.000 | 6.001 eV |
| ▸ | S35 | Ag | 0.000 | 6.120 eV |
| ▸ | S36 | Bu | 0.279 | 6.203 eV |
| ▸ | S37 | Ag | 0.000 | 6.265 eV |
| ▸ | S38 | Au | 0.000 | 6.276 eV |
| ▸ | S39 | Bu | 0.039 | 6.280 eV |
| ▸ | S40 | Bg | 0.000 | 6.295 eV |
| ▸ | S41 | Bg | 0.000 | 6.349 eV |
| ▸ | S42 | Ag | 0.000 | 6.356 eV |
| ▸ | S43 | Bu | 0.081 | 6.367 eV |
| ▸ | S44 | Ag | 0.000 | 6.458 eV |
| ▸ | S45 | Au | 0.001 | 6.487 eV |
| ▸ | S46 | Bg | 0.000 | 6.488 eV |
| ▸ | S47 | Bg | 0.000 | 6.577 eV |
| ▸ | S48 | Au | 0.000 | 6.577 eV |
| ▸ | S49 | Bu | 0.282 | 6.700 eV |
| ▸ | S50 | Ag | 0.000 | 6.713 eV |
| ▸ | S51 | Au | 0.001 | 6.723 eV |
| ▸ | S52 | Au | 0.000 | 6.738 eV |
| ▸ | S53 | Bg | 0.000 | 6.756 eV |
| ▸ | S54 | Bu | 0.331 | 6.798 eV |
| ▸ | S55 | Ag | 0.000 | 6.847 eV |
| ▸ | S56 | Ag | 0.000 | 6.865 eV |
| ▸ | S57 | Ag | 0.000 | 6.897 eV |
| ▸ | S58 | Bu | 0.145 | 6.912 eV |
| ▸ | S59 | Au | 0.000 | 6.979 eV |
| ▸ | S60 | Bu | 0.016 | 6.982 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40421.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:51:13
Added 2026-09-14 08:31:09
Legacy ID None
System
Full Name 6,15-Dihydroanthrazine-5,9,14,18-tetrone
Short Name Indanthrone
PubChem CID 6690
Formula C28H14N2O4
Mass 442.4 u
Point Group C2h
Orientation xy
Aliases
2,17-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
5,9,14,18-Anthrazinetetrone, 6,15-dihydro-
6,15-dihydrodinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18-tetraone
6,15-Dihydrodinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18-tetrone
Blue O
Dinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18(6H,15H)-tetraone
L-Blau 1
LBlau 1
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 |
|---|---|---|---|---|---|---|---|
| 1981 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix