TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.999 eV |
| ▸ | S2 | A' | 0.119 | 4.031 eV |
| ▸ | S3 | A' | 0.041 | 4.739 eV |
| ▸ | S4 | A' | 0.231 | 5.132 eV |
| ▸ | S5 | A' | 0.522 | 5.672 eV |
| ▸ | S6 | A' | 0.069 | 5.760 eV |
| ▸ | S7 | A' | 0.898 | 5.850 eV |
| ▸ | S8 | A" | 0.000 | 5.919 eV |
| ▸ | S9 | A" | 0.000 | 6.009 eV |
| ▸ | S10 | A' | 0.036 | 6.210 eV |
| ▸ | S11 | A' | 0.000 | 6.275 eV |
| ▸ | S12 | A" | 0.000 | 6.470 eV |
| ▸ | S13 | A" | 0.000 | 6.517 eV |
| ▸ | S14 | A' | 0.243 | 6.690 eV |
| ▸ | S15 | A' | 0.447 | 6.820 eV |
| ▸ | S16 | A" | 0.000 | 6.879 eV |
| ▸ | S17 | A" | 0.000 | 6.998 eV |
| ▸ | S18 | A" | 0.002 | 7.224 eV |
| ▸ | S19 | A' | 0.036 | 7.229 eV |
| ▸ | S20 | A' | 0.070 | 7.330 eV |
| ▸ | S21 | A" | 0.001 | 7.365 eV |
| ▸ | S22 | A" | 0.005 | 7.444 eV |
| ▸ | S23 | A' | 0.070 | 7.511 eV |
| ▸ | S24 | A' | 0.122 | 7.628 eV |
| ▸ | S25 | A" | 0.000 | 7.639 eV |
| ▸ | S26 | A' | 0.027 | 7.676 eV |
| ▸ | S27 | A" | 0.000 | 7.681 eV |
| ▸ | S28 | A" | 0.000 | 7.703 eV |
| ▸ | S29 | A" | 0.000 | 7.722 eV |
| ▸ | S30 | A" | 0.000 | 7.790 eV |
| ▸ | S31 | A" | 0.009 | 7.845 eV |
| ▸ | S32 | A' | 0.478 | 7.860 eV |
| ▸ | S33 | A' | 0.188 | 7.889 eV |
| ▸ | S34 | A" | 0.000 | 7.924 eV |
| ▸ | S35 | A' | 0.153 | 8.100 eV |
| ▸ | S36 | A' | 0.002 | 8.161 eV |
| ▸ | S37 | A" | 0.003 | 8.194 eV |
| ▸ | S38 | A' | 0.014 | 8.261 eV |
| ▸ | S39 | A" | 0.002 | 8.270 eV |
| ▸ | S40 | A" | 0.000 | 8.303 eV |
| ▸ | S41 | A' | 0.328 | 8.345 eV |
| ▸ | S42 | A" | 0.001 | 8.409 eV |
| ▸ | S43 | A" | 0.001 | 8.426 eV |
| ▸ | S44 | A" | 0.000 | 8.446 eV |
| ▸ | S45 | A" | 0.000 | 8.495 eV |
| ▸ | S46 | A' | 0.077 | 8.513 eV |
| ▸ | S47 | A" | 0.001 | 8.540 eV |
| ▸ | S48 | A' | 0.144 | 8.594 eV |
| ▸ | S49 | A" | 0.002 | 8.634 eV |
| ▸ | S50 | A' | 0.040 | 8.723 eV |
| ▸ | S51 | A" | 0.007 | 8.745 eV |
| ▸ | S52 | A" | 0.000 | 8.777 eV |
| ▸ | S53 | A" | 0.004 | 8.811 eV |
| ▸ | S54 | A" | 0.000 | 8.879 eV |
| ▸ | S55 | A' | 0.022 | 8.925 eV |
| ▸ | S56 | A" | 0.001 | 8.960 eV |
| ▸ | S57 | A' | 0.084 | 9.019 eV |
| ▸ | S58 | A" | 0.001 | 9.026 eV |
| ▸ | S59 | A" | 0.001 | 9.055 eV |
| ▸ | S60 | A' | 0.006 | 9.067 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29660.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:20:44
Added 2026-09-10 19:39:18
Legacy ID None
System
Full Name 2-Chloro-10H-acridin-9-one
Short Name 2-chloroacridin-9(10H)-one
PubChem CID 437003
Formula C13H8ClNO
Mass 229.7 u
Point Group Cs
Orientation yx
Aliases
2-chloroacridone
9(10H)-Acridinone, 2-chloro-
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 |
|---|---|---|---|---|---|---|---|
| 1208 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix