TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.410 eV |
| ▸ | S2 | A" | 0.000 | 3.678 eV |
| ▸ | S3 | A' | 0.029 | 4.232 eV |
| ▸ | S4 | A' | 0.101 | 4.520 eV |
| ▸ | S5 | A' | 0.003 | 4.569 eV |
| ▸ | S6 | A' | 0.276 | 5.224 eV |
| ▸ | S7 | A" | 0.000 | 5.472 eV |
| ▸ | S8 | A' | 0.954 | 5.589 eV |
| ▸ | S9 | A" | 0.000 | 5.760 eV |
| ▸ | S10 | A' | 0.063 | 5.881 eV |
| ▸ | S11 | A' | 0.068 | 5.947 eV |
| ▸ | S12 | A' | 0.001 | 6.079 eV |
| ▸ | S13 | A" | 0.000 | 6.337 eV |
| ▸ | S14 | A" | 0.000 | 6.424 eV |
| ▸ | S15 | A" | 0.000 | 6.559 eV |
| ▸ | S16 | A' | 0.299 | 6.650 eV |
| ▸ | S17 | A" | 0.000 | 6.704 eV |
| ▸ | S18 | A' | 0.079 | 6.770 eV |
| ▸ | S19 | A' | 0.474 | 6.836 eV |
| ▸ | S20 | A" | 0.000 | 6.933 eV |
| ▸ | S21 | A' | 0.017 | 6.998 eV |
| ▸ | S22 | A" | 0.000 | 7.014 eV |
| ▸ | S23 | A" | 0.000 | 7.041 eV |
| ▸ | S24 | A' | 0.073 | 7.100 eV |
| ▸ | S25 | A" | 0.000 | 7.124 eV |
| ▸ | S26 | A" | 0.002 | 7.171 eV |
| ▸ | S27 | A" | 0.000 | 7.261 eV |
| ▸ | S28 | A' | 0.160 | 7.396 eV |
| ▸ | S29 | A' | 0.274 | 7.562 eV |
| ▸ | S30 | A" | 0.001 | 7.591 eV |
| ▸ | S31 | A' | 0.163 | 7.681 eV |
| ▸ | S32 | A' | 0.200 | 7.764 eV |
| ▸ | S33 | A' | 0.057 | 7.826 eV |
| ▸ | S34 | A" | 0.000 | 7.829 eV |
| ▸ | S35 | A" | 0.000 | 7.901 eV |
| ▸ | S36 | A' | 0.678 | 7.919 eV |
| ▸ | S37 | A" | 0.000 | 7.977 eV |
| ▸ | S38 | A" | 0.000 | 8.001 eV |
| ▸ | S39 | A" | 0.000 | 8.181 eV |
| ▸ | S40 | A' | 0.002 | 8.295 eV |
| ▸ | S41 | A" | 0.000 | 8.357 eV |
| ▸ | S42 | A" | 0.000 | 8.392 eV |
| ▸ | S43 | A" | 0.000 | 8.465 eV |
| ▸ | S44 | A" | 0.010 | 8.532 eV |
| ▸ | S45 | A" | 0.000 | 8.545 eV |
| ▸ | S46 | A" | 0.002 | 8.597 eV |
| ▸ | S47 | A' | 0.010 | 8.651 eV |
| ▸ | S48 | A" | 0.011 | 8.660 eV |
| ▸ | S49 | A' | 0.008 | 8.708 eV |
| ▸ | S50 | A' | 0.036 | 8.770 eV |
| ▸ | S51 | A' | 0.004 | 8.779 eV |
| ▸ | S52 | A' | 0.021 | 8.825 eV |
| ▸ | S53 | A" | 0.000 | 8.825 eV |
| ▸ | S54 | A" | 0.000 | 8.836 eV |
| ▸ | S55 | A' | 0.045 | 8.917 eV |
| ▸ | S56 | A" | 0.000 | 8.953 eV |
| ▸ | S57 | A" | 0.000 | 8.972 eV |
| ▸ | S58 | A' | 0.033 | 8.995 eV |
| ▸ | S59 | A' | 0.195 | 9.023 eV |
| ▸ | S60 | A' | 0.289 | 9.040 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31238.02
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:08:49
Added 2026-09-10 19:39:26
Legacy ID None
System
Full Name 2-Chloroanthracene-9,10-dione
Short Name 2-chloroanthraquinone
PubChem CID 8553
Formula C14H7ClO2
Mass 242.7 u
Point Group Cs
Orientation yx
Aliases
.beta.-Chloroanthraquinone
9,10-Anthracenedione, 2-chloro-
9,10Anthracenedione, 2chloro
Anthraquinone, 2-chloro-
Anthraquinone, 2chloro
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 |
|---|---|---|---|---|---|---|---|
| 1209 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix