TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.273 eV |
| ▸ | S2 | A" | 0.000 | 3.628 eV |
| ▸ | S3 | A' | 0.131 | 4.263 eV |
| ▸ | S4 | A' | 0.003 | 4.428 eV |
| ▸ | S5 | A' | 0.043 | 4.547 eV |
| ▸ | S6 | A" | 0.000 | 5.248 eV |
| ▸ | S7 | A' | 0.087 | 5.305 eV |
| ▸ | S8 | A' | 0.616 | 5.645 eV |
| ▸ | S9 | A" | 0.000 | 5.695 eV |
| ▸ | S10 | A' | 0.357 | 5.744 eV |
| ▸ | S11 | A" | 0.000 | 5.891 eV |
| ▸ | S12 | A' | 0.015 | 5.894 eV |
| ▸ | S13 | A' | 0.036 | 5.973 eV |
| ▸ | S14 | A" | 0.000 | 6.216 eV |
| ▸ | S15 | A" | 0.000 | 6.468 eV |
| ▸ | S16 | A" | 0.000 | 6.549 eV |
| ▸ | S17 | A' | 0.325 | 6.625 eV |
| ▸ | S18 | A' | 0.465 | 6.749 eV |
| ▸ | S19 | A' | 0.003 | 6.788 eV |
| ▸ | S20 | A" | 0.000 | 6.796 eV |
| ▸ | S21 | A' | 0.060 | 6.960 eV |
| ▸ | S22 | A" | 0.000 | 6.968 eV |
| ▸ | S23 | A' | 0.063 | 7.006 eV |
| ▸ | S24 | A" | 0.000 | 7.060 eV |
| ▸ | S25 | A" | 0.000 | 7.076 eV |
| ▸ | S26 | A" | 0.000 | 7.162 eV |
| ▸ | S27 | A" | 0.000 | 7.251 eV |
| ▸ | S28 | A' | 0.171 | 7.298 eV |
| ▸ | S29 | A' | 0.179 | 7.549 eV |
| ▸ | S30 | A" | 0.002 | 7.580 eV |
| ▸ | S31 | A' | 0.411 | 7.601 eV |
| ▸ | S32 | A' | 0.152 | 7.663 eV |
| ▸ | S33 | A' | 0.269 | 7.701 eV |
| ▸ | S34 | A" | 0.000 | 7.741 eV |
| ▸ | S35 | A' | 0.040 | 7.759 eV |
| ▸ | S36 | A" | 0.000 | 7.789 eV |
| ▸ | S37 | A' | 0.344 | 7.957 eV |
| ▸ | S38 | A" | 0.000 | 7.957 eV |
| ▸ | S39 | A" | 0.000 | 8.141 eV |
| ▸ | S40 | A" | 0.002 | 8.156 eV |
| ▸ | S41 | A" | 0.000 | 8.262 eV |
| ▸ | S42 | A" | 0.000 | 8.380 eV |
| ▸ | S43 | A" | 0.000 | 8.390 eV |
| ▸ | S44 | A' | 0.015 | 8.402 eV |
| ▸ | S45 | A" | 0.000 | 8.433 eV |
| ▸ | S46 | A" | 0.000 | 8.489 eV |
| ▸ | S47 | A" | 0.004 | 8.509 eV |
| ▸ | S48 | A" | 0.011 | 8.533 eV |
| ▸ | S49 | A" | 0.010 | 8.611 eV |
| ▸ | S50 | A' | 0.017 | 8.731 eV |
| ▸ | S51 | A' | 0.071 | 8.767 eV |
| ▸ | S52 | A" | 0.000 | 8.783 eV |
| ▸ | S53 | A' | 0.127 | 8.787 eV |
| ▸ | S54 | A' | 0.019 | 8.788 eV |
| ▸ | S55 | A" | 0.000 | 8.831 eV |
| ▸ | S56 | A' | 0.027 | 8.870 eV |
| ▸ | S57 | A" | 0.001 | 8.930 eV |
| ▸ | S58 | A' | 0.035 | 8.931 eV |
| ▸ | S59 | A" | 0.001 | 8.938 eV |
| ▸ | S60 | A' | 0.094 | 8.952 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31237.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:07:48
Added 2026-09-10 19:22:53
Legacy ID None
System
Full Name 1-Chloroanthracene-9,10-dione
Short Name 1-chloroanthraquinone
PubChem CID 6709
Formula C14H7ClO2
Mass 242.7 u
Point Group Cs
Orientation xy
Aliases
.alpha.-Chloroanthraquinone
1-Chloro anthraquinone
9,10-Anthracenedione, 1-chloro-
9,10-Anthracenedione, chloro-
9,10Anthracenedione, 1chloro
Anthraquinone, 1-chloro-
Anthraquinone, 1chloro
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 |
|---|---|---|---|---|---|---|---|
| 1123 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix