TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.270 | 3.077 eV |
| ▸ | S2 | — | 0.024 | 3.370 eV |
| ▸ | S3 | — | 0.189 | 3.539 eV |
| ▸ | S4 | — | 0.035 | 3.590 eV |
| ▸ | S5 | — | 0.050 | 3.656 eV |
| ▸ | S6 | — | 0.039 | 4.093 eV |
| ▸ | S7 | — | 0.011 | 4.185 eV |
| ▸ | S8 | — | 0.090 | 4.285 eV |
| ▸ | S9 | — | 0.013 | 4.433 eV |
| ▸ | S10 | — | 0.039 | 4.567 eV |
| ▸ | S11 | — | 0.086 | 4.590 eV |
| ▸ | S12 | — | 0.026 | 4.638 eV |
| ▸ | S13 | — | 0.035 | 4.731 eV |
| ▸ | S14 | — | 0.018 | 4.994 eV |
| ▸ | S15 | — | 0.236 | 5.078 eV |
| ▸ | S16 | — | 0.016 | 5.150 eV |
| ▸ | S17 | — | 0.046 | 5.228 eV |
| ▸ | S18 | — | 0.022 | 5.261 eV |
| ▸ | S19 | — | 0.141 | 5.370 eV |
| ▸ | S20 | — | 0.083 | 5.443 eV |
| ▸ | S21 | — | 0.095 | 5.519 eV |
| ▸ | S22 | — | 0.255 | 5.545 eV |
| ▸ | S23 | — | 0.002 | 5.569 eV |
| ▸ | S24 | — | 0.314 | 5.605 eV |
| ▸ | S25 | — | 0.040 | 5.684 eV |
| ▸ | S26 | — | 0.024 | 5.737 eV |
| ▸ | S27 | — | 0.098 | 5.789 eV |
| ▸ | S28 | — | 0.016 | 5.829 eV |
| ▸ | S29 | — | 0.001 | 5.849 eV |
| ▸ | S30 | — | 0.059 | 5.909 eV |
| ▸ | S31 | — | 0.120 | 5.924 eV |
| ▸ | S32 | — | 0.140 | 5.941 eV |
| ▸ | S33 | — | 0.145 | 6.025 eV |
| ▸ | S34 | — | 0.122 | 6.050 eV |
| ▸ | S35 | — | 0.075 | 6.054 eV |
| ▸ | S36 | — | 0.079 | 6.086 eV |
| ▸ | S37 | — | 0.045 | 6.128 eV |
| ▸ | S38 | — | 0.087 | 6.159 eV |
| ▸ | S39 | — | 0.063 | 6.249 eV |
| ▸ | S40 | — | 0.019 | 6.263 eV |
| ▸ | S41 | — | 0.048 | 6.298 eV |
| ▸ | S42 | — | 0.036 | 6.319 eV |
| ▸ | S43 | — | 0.080 | 6.364 eV |
| ▸ | S44 | — | 0.010 | 6.379 eV |
| ▸ | S45 | — | 0.215 | 6.409 eV |
| ▸ | S46 | — | 0.056 | 6.411 eV |
| ▸ | S47 | — | 0.035 | 6.484 eV |
| ▸ | S48 | — | 0.068 | 6.504 eV |
| ▸ | S49 | — | 0.033 | 6.530 eV |
| ▸ | S50 | — | 0.102 | 6.573 eV |
| ▸ | S51 | — | 0.135 | 6.611 eV |
| ▸ | S52 | — | 0.109 | 6.621 eV |
| ▸ | S53 | — | 0.002 | 6.626 eV |
| ▸ | S54 | — | 0.013 | 6.651 eV |
| ▸ | S55 | — | 0.031 | 6.676 eV |
| ▸ | S56 | — | 0.215 | 6.754 eV |
| ▸ | S57 | — | 0.011 | 6.814 eV |
| ▸ | S58 | — | 0.109 | 6.821 eV |
| ▸ | S59 | — | 0.209 | 6.860 eV |
| ▸ | S60 | — | 0.057 | 6.890 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40042.25
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:55:28
Added 2026-09-14 08:29:56
Legacy ID None
System
Full Name 1-[(7-Oxobenzo[a]phenalen-3-yl)amino]anthracene-9,10-dione
Short Name CID66496
PubChem CID 66496
Formula C31H17NO3
Mass 451.5 u
Point Group C1
Orientation xy
Aliases
1((7-Oxo-7H-benz[de]anthracene-3-yl)amino)anthraquinone
1-((7-Oxo-7H-benz[de]anthracen-3-yl)amino)-9,10-anthracenedione
1-((7-oxo-7H-benzo[de]anthracen-3-yl)amino)anthra-9,10-quinone
1-[(7-Oxo-7H-benz[de]anthracen-3-yl)amino]-9,10-anthracenedione
1-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]anthracene-9,10-dione
1[(7-Oxo-7H-benz[de]anthracene-3-yl)amino]anthraquinone
9,10-Anthracenedione, 1-[(7-oxo-7H-benz[de]anthracen-3-yl)amino]-
Anthraquinone, 1-((7-oxo-7H-benz(de)anthracen-3-yl)amino)-
Anthraquinone, 1-((7-oxo-7H-benz[de]anthracen-3-yl)amino)-
Anthraquinone, 1-[(7-oxo-7H-benz[de]anthracen-3-yl)amino]-
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 |
|---|---|---|---|---|---|---|---|
| 1979 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix