TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.952 eV |
| ▸ | S2 | — | 0.128 | 4.204 eV |
| ▸ | S3 | — | 0.026 | 4.733 eV |
| ▸ | S4 | — | 0.713 | 5.152 eV |
| ▸ | S5 | — | 0.817 | 5.206 eV |
| ▸ | S6 | — | 0.025 | 5.297 eV |
| ▸ | S7 | — | 0.462 | 5.737 eV |
| ▸ | S8 | — | 0.001 | 5.812 eV |
| ▸ | S9 | — | 0.141 | 5.905 eV |
| ▸ | S10 | — | 0.002 | 6.010 eV |
| ▸ | S11 | — | 0.045 | 6.036 eV |
| ▸ | S12 | — | 0.107 | 6.103 eV |
| ▸ | S13 | — | 0.034 | 6.316 eV |
| ▸ | S14 | — | 0.031 | 6.364 eV |
| ▸ | S15 | — | 0.148 | 6.413 eV |
| ▸ | S16 | — | 0.165 | 6.440 eV |
| ▸ | S17 | — | 0.033 | 6.458 eV |
| ▸ | S18 | — | 0.200 | 6.582 eV |
| ▸ | S19 | — | 0.168 | 6.640 eV |
| ▸ | S20 | — | 0.162 | 6.691 eV |
| ▸ | S21 | — | 0.001 | 6.820 eV |
| ▸ | S22 | — | 0.191 | 6.915 eV |
| ▸ | S23 | — | 0.094 | 7.074 eV |
| ▸ | S24 | — | 0.015 | 7.213 eV |
| ▸ | S25 | — | 0.005 | 7.240 eV |
| ▸ | S26 | — | 0.014 | 7.246 eV |
| ▸ | S27 | — | 0.082 | 7.281 eV |
| ▸ | S28 | — | 0.005 | 7.291 eV |
| ▸ | S29 | — | 0.013 | 7.335 eV |
| ▸ | S30 | — | 0.016 | 7.445 eV |
| ▸ | S31 | — | 0.085 | 7.484 eV |
| ▸ | S32 | — | 0.003 | 7.522 eV |
| ▸ | S33 | — | 0.037 | 7.542 eV |
| ▸ | S34 | — | 0.042 | 7.660 eV |
| ▸ | S35 | — | 0.010 | 7.675 eV |
| ▸ | S36 | — | 0.058 | 7.711 eV |
| ▸ | S37 | — | 0.072 | 7.729 eV |
| ▸ | S38 | — | 0.048 | 7.762 eV |
| ▸ | S39 | — | 0.101 | 7.779 eV |
| ▸ | S40 | — | 0.161 | 7.840 eV |
| ▸ | S41 | — | 0.028 | 7.863 eV |
| ▸ | S42 | — | 0.024 | 7.874 eV |
| ▸ | S43 | — | 0.166 | 7.912 eV |
| ▸ | S44 | — | 0.052 | 7.953 eV |
| ▸ | S45 | — | 0.039 | 7.980 eV |
| ▸ | S46 | — | 0.256 | 8.007 eV |
| ▸ | S47 | — | 0.063 | 8.026 eV |
| ▸ | S48 | — | 0.061 | 8.045 eV |
| ▸ | S49 | — | 0.021 | 8.063 eV |
| ▸ | S50 | — | 0.001 | 8.111 eV |
| ▸ | S51 | — | 0.064 | 8.122 eV |
| ▸ | S52 | — | 0.023 | 8.166 eV |
| ▸ | S53 | — | 0.003 | 8.171 eV |
| ▸ | S54 | — | 0.043 | 8.181 eV |
| ▸ | S55 | — | 0.066 | 8.196 eV |
| ▸ | S56 | — | 0.214 | 8.222 eV |
| ▸ | S57 | — | 0.027 | 8.316 eV |
| ▸ | S58 | — | 0.000 | 8.328 eV |
| ▸ | S59 | — | 0.006 | 8.362 eV |
| ▸ | S60 | — | 0.054 | 8.372 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28842.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:21:31
Added 2026-09-10 19:33:37
Legacy ID None
System
Full Name 1,3-Difluoro-6-phenyl-10H-acridin-9-one
Short Name 1,3-Difluoro-6-phenyl-10H-acridin-9-one
PubChem CID 156013038
Formula C19H11F2NO
Mass 307.3 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1176 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix