TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 4.006 eV |
| ▸ | S2 | — | 0.116 | 4.335 eV |
| ▸ | S3 | — | 0.008 | 4.805 eV |
| ▸ | S4 | — | 0.282 | 5.148 eV |
| ▸ | S5 | — | 0.023 | 5.268 eV |
| ▸ | S6 | — | 1.314 | 5.401 eV |
| ▸ | S7 | — | 0.078 | 5.811 eV |
| ▸ | S8 | — | 0.695 | 5.841 eV |
| ▸ | S9 | — | 0.008 | 5.883 eV |
| ▸ | S10 | — | 0.141 | 6.054 eV |
| ▸ | S11 | — | 0.009 | 6.077 eV |
| ▸ | S12 | — | 0.064 | 6.126 eV |
| ▸ | S13 | — | 0.003 | 6.185 eV |
| ▸ | S14 | — | 0.029 | 6.253 eV |
| ▸ | S15 | — | 0.043 | 6.409 eV |
| ▸ | S16 | — | 0.005 | 6.452 eV |
| ▸ | S17 | — | 0.000 | 6.505 eV |
| ▸ | S18 | — | 0.259 | 6.513 eV |
| ▸ | S19 | — | 0.014 | 6.560 eV |
| ▸ | S20 | — | 0.003 | 6.639 eV |
| ▸ | S21 | — | 0.049 | 6.668 eV |
| ▸ | S22 | — | 0.192 | 6.762 eV |
| ▸ | S23 | — | 0.006 | 6.779 eV |
| ▸ | S24 | — | 0.204 | 6.936 eV |
| ▸ | S25 | — | 0.109 | 7.012 eV |
| ▸ | S26 | — | 0.239 | 7.101 eV |
| ▸ | S27 | — | 0.006 | 7.197 eV |
| ▸ | S28 | — | 0.013 | 7.252 eV |
| ▸ | S29 | — | 0.003 | 7.264 eV |
| ▸ | S30 | — | 0.232 | 7.379 eV |
| ▸ | S31 | — | 0.402 | 7.464 eV |
| ▸ | S32 | — | 0.117 | 7.503 eV |
| ▸ | S33 | — | 0.010 | 7.555 eV |
| ▸ | S34 | — | 0.001 | 7.563 eV |
| ▸ | S35 | — | 0.026 | 7.586 eV |
| ▸ | S36 | — | 0.003 | 7.604 eV |
| ▸ | S37 | — | 0.008 | 7.641 eV |
| ▸ | S38 | — | 0.014 | 7.648 eV |
| ▸ | S39 | — | 0.010 | 7.660 eV |
| ▸ | S40 | — | 0.015 | 7.734 eV |
| ▸ | S41 | — | 0.002 | 7.747 eV |
| ▸ | S42 | — | 0.041 | 7.762 eV |
| ▸ | S43 | — | 0.179 | 7.805 eV |
| ▸ | S44 | — | 0.009 | 7.812 eV |
| ▸ | S45 | — | 0.029 | 7.864 eV |
| ▸ | S46 | — | 0.044 | 7.901 eV |
| ▸ | S47 | — | 0.034 | 7.903 eV |
| ▸ | S48 | — | 0.013 | 7.924 eV |
| ▸ | S49 | — | 0.020 | 7.972 eV |
| ▸ | S50 | — | 0.242 | 7.992 eV |
| ▸ | S51 | — | 0.114 | 7.995 eV |
| ▸ | S52 | — | 0.032 | 8.085 eV |
| ▸ | S53 | — | 0.139 | 8.093 eV |
| ▸ | S54 | — | 0.007 | 8.123 eV |
| ▸ | S55 | — | 0.015 | 8.133 eV |
| ▸ | S56 | — | 0.050 | 8.167 eV |
| ▸ | S57 | — | 0.015 | 8.184 eV |
| ▸ | S58 | — | 0.090 | 8.202 eV |
| ▸ | S59 | — | 0.010 | 8.231 eV |
| ▸ | S60 | — | 0.020 | 8.251 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43396.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:35:39
Added 2026-09-14 07:43:13
Legacy ID None
System
Full Name 6-(4-Chlorophenoxy)-1,3-difluoro-10H-acridin-9-one
Short Name CID156010555
PubChem CID 156010555
Formula C19H10ClF2NO2
Mass 357.7 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1880 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix