TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.011 eV |
| ▸ | S2 | A' | 0.124 | 4.138 eV |
| ▸ | S3 | A' | 0.004 | 4.788 eV |
| ▸ | S4 | A' | 0.136 | 5.188 eV |
| ▸ | S5 | A' | 0.755 | 5.588 eV |
| ▸ | S6 | A' | 0.789 | 5.741 eV |
| ▸ | S7 | A' | 0.031 | 5.952 eV |
| ▸ | S8 | A" | 0.000 | 5.992 eV |
| ▸ | S9 | A" | 0.000 | 6.005 eV |
| ▸ | S10 | A' | 0.117 | 6.225 eV |
| ▸ | S11 | A' | 0.004 | 6.339 eV |
| ▸ | S12 | A" | 0.000 | 6.511 eV |
| ▸ | S13 | A' | 0.334 | 6.628 eV |
| ▸ | S14 | A" | 0.001 | 6.783 eV |
| ▸ | S15 | A' | 0.406 | 6.816 eV |
| ▸ | S16 | A" | 0.000 | 6.883 eV |
| ▸ | S17 | A" | 0.000 | 6.897 eV |
| ▸ | S18 | A" | 0.000 | 7.011 eV |
| ▸ | S19 | A' | 0.075 | 7.148 eV |
| ▸ | S20 | A" | 0.002 | 7.295 eV |
| ▸ | S21 | A" | 0.001 | 7.389 eV |
| ▸ | S22 | A' | 0.028 | 7.450 eV |
| ▸ | S23 | A' | 0.053 | 7.521 eV |
| ▸ | S24 | A" | 0.003 | 7.589 eV |
| ▸ | S25 | A' | 0.091 | 7.639 eV |
| ▸ | S26 | A" | 0.000 | 7.685 eV |
| ▸ | S27 | A" | 0.000 | 7.716 eV |
| ▸ | S28 | A' | 0.047 | 7.749 eV |
| ▸ | S29 | A' | 0.003 | 7.783 eV |
| ▸ | S30 | A" | 0.000 | 7.809 eV |
| ▸ | S31 | A" | 0.007 | 7.865 eV |
| ▸ | S32 | A' | 0.688 | 7.935 eV |
| ▸ | S33 | A" | 0.000 | 7.975 eV |
| ▸ | S34 | A' | 0.253 | 8.118 eV |
| ▸ | S35 | A" | 0.001 | 8.120 eV |
| ▸ | S36 | A' | 0.001 | 8.151 eV |
| ▸ | S37 | A" | 0.002 | 8.207 eV |
| ▸ | S38 | A' | 0.003 | 8.267 eV |
| ▸ | S39 | A" | 0.000 | 8.281 eV |
| ▸ | S40 | A" | 0.001 | 8.335 eV |
| ▸ | S41 | A" | 0.004 | 8.398 eV |
| ▸ | S42 | A' | 0.231 | 8.408 eV |
| ▸ | S43 | A" | 0.002 | 8.419 eV |
| ▸ | S44 | A" | 0.002 | 8.432 eV |
| ▸ | S45 | A" | 0.004 | 8.511 eV |
| ▸ | S46 | A' | 0.132 | 8.535 eV |
| ▸ | S47 | A' | 0.042 | 8.600 eV |
| ▸ | S48 | A" | 0.000 | 8.661 eV |
| ▸ | S49 | A' | 0.017 | 8.703 eV |
| ▸ | S50 | A" | 0.003 | 8.756 eV |
| ▸ | S51 | A" | 0.001 | 8.775 eV |
| ▸ | S52 | A" | 0.001 | 8.823 eV |
| ▸ | S53 | A" | 0.000 | 8.843 eV |
| ▸ | S54 | A' | 0.003 | 8.856 eV |
| ▸ | S55 | A" | 0.007 | 8.861 eV |
| ▸ | S56 | A" | 0.000 | 8.899 eV |
| ▸ | S57 | A" | 0.000 | 8.993 eV |
| ▸ | S58 | A' | 0.064 | 9.026 eV |
| ▸ | S59 | A" | 0.000 | 9.044 eV |
| ▸ | S60 | A' | 0.044 | 9.053 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29660.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:22:13
Added 2026-09-10 21:05:03
Legacy ID None
System
Full Name 3-Chloro-10H-acridin-9-one
Short Name GNF-Pf-3174
PubChem CID 410965
Formula C13H8ClNO
Mass 229.7 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1607 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix