TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.004 | 3.312 eV |
| ▸ | S2 | — | 0.023 | 3.402 eV |
| ▸ | S3 | — | 0.262 | 3.623 eV |
| ▸ | S4 | — | 0.118 | 3.743 eV |
| ▸ | S5 | — | 0.022 | 3.815 eV |
| ▸ | S6 | — | 0.268 | 3.871 eV |
| ▸ | S7 | — | 0.088 | 4.059 eV |
| ▸ | S8 | — | 0.021 | 4.230 eV |
| ▸ | S9 | — | 0.009 | 4.288 eV |
| ▸ | S10 | — | 0.046 | 4.332 eV |
| ▸ | S11 | — | 0.038 | 4.548 eV |
| ▸ | S12 | — | 0.042 | 4.554 eV |
| ▸ | S13 | — | 0.094 | 4.690 eV |
| ▸ | S14 | — | 0.063 | 4.947 eV |
| ▸ | S15 | — | 0.000 | 5.018 eV |
| ▸ | S16 | — | 0.001 | 5.154 eV |
| ▸ | S17 | — | 0.004 | 5.174 eV |
| ▸ | S18 | — | 0.114 | 5.291 eV |
| ▸ | S19 | — | 0.329 | 5.304 eV |
| ▸ | S20 | — | 0.218 | 5.342 eV |
| ▸ | S21 | — | 0.078 | 5.427 eV |
| ▸ | S22 | — | 0.062 | 5.449 eV |
| ▸ | S23 | — | 0.010 | 5.492 eV |
| ▸ | S24 | — | 0.002 | 5.550 eV |
| ▸ | S25 | — | 0.202 | 5.600 eV |
| ▸ | S26 | — | 0.080 | 5.623 eV |
| ▸ | S27 | — | 0.020 | 5.648 eV |
| ▸ | S28 | — | 0.007 | 5.685 eV |
| ▸ | S29 | — | 0.023 | 5.739 eV |
| ▸ | S30 | — | 0.042 | 5.753 eV |
| ▸ | S31 | — | 0.215 | 5.808 eV |
| ▸ | S32 | — | 0.022 | 5.885 eV |
| ▸ | S33 | — | 0.206 | 5.896 eV |
| ▸ | S34 | — | 0.021 | 5.928 eV |
| ▸ | S35 | — | 0.133 | 5.940 eV |
| ▸ | S36 | — | 0.051 | 5.981 eV |
| ▸ | S37 | — | 0.199 | 5.996 eV |
| ▸ | S38 | — | 0.122 | 6.023 eV |
| ▸ | S39 | — | 0.060 | 6.050 eV |
| ▸ | S40 | — | 0.061 | 6.086 eV |
| ▸ | S41 | — | 0.077 | 6.120 eV |
| ▸ | S42 | — | 0.019 | 6.174 eV |
| ▸ | S43 | — | 0.005 | 6.208 eV |
| ▸ | S44 | — | 0.100 | 6.267 eV |
| ▸ | S45 | — | 0.007 | 6.304 eV |
| ▸ | S46 | — | 0.002 | 6.366 eV |
| ▸ | S47 | — | 0.094 | 6.386 eV |
| ▸ | S48 | — | 0.030 | 6.432 eV |
| ▸ | S49 | — | 0.086 | 6.437 eV |
| ▸ | S50 | — | 0.112 | 6.463 eV |
| ▸ | S51 | — | 0.018 | 6.470 eV |
| ▸ | S52 | — | 0.007 | 6.507 eV |
| ▸ | S53 | — | 0.050 | 6.545 eV |
| ▸ | S54 | — | 0.008 | 6.559 eV |
| ▸ | S55 | — | 0.005 | 6.571 eV |
| ▸ | S56 | — | 0.102 | 6.609 eV |
| ▸ | S57 | — | 0.133 | 6.630 eV |
| ▸ | S58 | — | 0.035 | 6.685 eV |
| ▸ | S59 | — | 0.003 | 6.710 eV |
| ▸ | S60 | — | 0.112 | 6.729 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44000.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:44:08
Added 2026-09-15 10:46:14
Legacy ID None
System
Full Name N-(9,10-dioxoanthracen-1-yl)-7-oxobenzo[e]perimidine-4-carboxamide
Short Name Vat Yellow 20
PubChem CID 72746
Formula C30H15N3O4
Mass 481.5 u
Point Group C1
Orientation xy
Aliases
7H-Benzo(e)perimidine-4-carboxamide, N-(9,10-dihydro-9,10-dioxo-1-anthracenyl)-7-oxo-
7H-Benzo(e)perimidine-4-carboxamide, N-1-anthraquinonyl-7-oxo-
7H-Benzo[e]perimidine-4-carboxamide, N-(9,10-dihydro-9,10-dioxo-1-anthracenyl)-7-oxo-
7H-Benzo[e]perimidine-4-carboxamide, N-1-anthraquinonyl-7-oxo-
C.I. Vat Yellow 20
N-(9,10-Dihydro-9,10-dioxo-1-anthracenyl)-7-oxo-7H-benzo[e]perimidine-4-carboxamide
N-(9,10-dihydro-9,10-dioxoanthracen-1-yl)-7-oxo-7H-benzo[e]perimidine-4-carboxamide
N-(9,10-dioxo-1-anthryl)-7-oxo-benzo[e]perimidine-4-carboxamide
N-(9,10-dioxo-9,10-dihydro-1-anthracenyl)-7-oxo-7H-benzo[e]perimidine-4-carboxamide
Threne Yellow 4GF
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 |
|---|---|---|---|---|---|---|---|
| 2316 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix