TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.000 eV |
| ▸ | S2 | A' | 0.138 | 4.029 eV |
| ▸ | S3 | A' | 0.008 | 4.791 eV |
| ▸ | S4 | A' | 0.136 | 5.197 eV |
| ▸ | S5 | A' | 0.374 | 5.692 eV |
| ▸ | S6 | A' | 0.143 | 5.770 eV |
| ▸ | S7 | A' | 0.900 | 5.875 eV |
| ▸ | S8 | A" | 0.000 | 5.896 eV |
| ▸ | S9 | A" | 0.000 | 6.089 eV |
| ▸ | S10 | A' | 0.040 | 6.244 eV |
| ▸ | S11 | A' | 0.006 | 6.344 eV |
| ▸ | S12 | A" | 0.000 | 6.576 eV |
| ▸ | S13 | A' | 0.293 | 6.839 eV |
| ▸ | S14 | A" | 0.000 | 6.950 eV |
| ▸ | S15 | A' | 0.395 | 6.970 eV |
| ▸ | S16 | A" | 0.000 | 7.132 eV |
| ▸ | S17 | A" | 0.003 | 7.252 eV |
| ▸ | S18 | A' | 0.026 | 7.289 eV |
| ▸ | S19 | A" | 0.002 | 7.347 eV |
| ▸ | S20 | A" | 0.001 | 7.532 eV |
| ▸ | S21 | A" | 0.000 | 7.554 eV |
| ▸ | S22 | A' | 0.002 | 7.595 eV |
| ▸ | S23 | A" | 0.001 | 7.738 eV |
| ▸ | S24 | A' | 0.159 | 7.754 eV |
| ▸ | S25 | A' | 0.112 | 7.799 eV |
| ▸ | S26 | A" | 0.000 | 7.835 eV |
| ▸ | S27 | A' | 0.319 | 7.851 eV |
| ▸ | S28 | A" | 0.006 | 7.880 eV |
| ▸ | S29 | A" | 0.002 | 8.004 eV |
| ▸ | S30 | A' | 0.122 | 8.031 eV |
| ▸ | S31 | A' | 0.482 | 8.130 eV |
| ▸ | S32 | A" | 0.000 | 8.173 eV |
| ▸ | S33 | A' | 0.003 | 8.179 eV |
| ▸ | S34 | A' | 0.336 | 8.190 eV |
| ▸ | S35 | A" | 0.016 | 8.259 eV |
| ▸ | S36 | A" | 0.000 | 8.381 eV |
| ▸ | S37 | A" | 0.002 | 8.408 eV |
| ▸ | S38 | A" | 0.001 | 8.477 eV |
| ▸ | S39 | A" | 0.001 | 8.527 eV |
| ▸ | S40 | A" | 0.008 | 8.568 eV |
| ▸ | S41 | A' | 0.121 | 8.598 eV |
| ▸ | S42 | A" | 0.000 | 8.634 eV |
| ▸ | S43 | A" | 0.000 | 8.687 eV |
| ▸ | S44 | A' | 0.022 | 8.697 eV |
| ▸ | S45 | A" | 0.000 | 8.771 eV |
| ▸ | S46 | A" | 0.000 | 8.846 eV |
| ▸ | S47 | A" | 0.004 | 8.905 eV |
| ▸ | S48 | A" | 0.001 | 8.942 eV |
| ▸ | S49 | A' | 0.002 | 8.967 eV |
| ▸ | S50 | A' | 0.111 | 8.988 eV |
| ▸ | S51 | A" | 0.003 | 9.009 eV |
| ▸ | S52 | A' | 0.123 | 9.041 eV |
| ▸ | S53 | A" | 0.003 | 9.066 eV |
| ▸ | S54 | A" | 0.004 | 9.109 eV |
| ▸ | S55 | A' | 0.020 | 9.148 eV |
| ▸ | S56 | A" | 0.001 | 9.155 eV |
| ▸ | S57 | A" | 0.004 | 9.158 eV |
| ▸ | S58 | A' | 0.024 | 9.271 eV |
| ▸ | S59 | A" | 0.000 | 9.273 eV |
| ▸ | S60 | A" | 0.001 | 9.358 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19854.29
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:53:24
Added 2026-09-10 19:40:37
Legacy ID None
System
Full Name 2-Fluoro-10H-acridin-9-one
Short Name 2-fluoro-9(10H)-acridinone
PubChem CID 2975401
Formula C13H8FNO
Mass 213.2 u
Point Group Cs
Orientation yx
Aliases
2-fluoroacridone
9(10H)-Acridinone, 2-fluoro-
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 |
|---|---|---|---|---|---|---|---|
| 1216 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix