TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.004 | 4.018 eV |
| ▸ | S2 | — | 0.382 | 4.262 eV |
| ▸ | S3 | — | 0.442 | 4.415 eV |
| ▸ | S4 | — | 0.017 | 4.772 eV |
| ▸ | S5 | — | 0.554 | 4.947 eV |
| ▸ | S6 | — | 0.445 | 5.063 eV |
| ▸ | S7 | — | 0.005 | 5.367 eV |
| ▸ | S8 | — | 0.180 | 5.736 eV |
| ▸ | S9 | — | 0.053 | 5.845 eV |
| ▸ | S10 | — | 0.672 | 5.850 eV |
| ▸ | S11 | — | 0.028 | 5.915 eV |
| ▸ | S12 | — | 0.005 | 5.982 eV |
| ▸ | S13 | — | 0.051 | 6.073 eV |
| ▸ | S14 | — | 0.052 | 6.104 eV |
| ▸ | S15 | — | 0.011 | 6.167 eV |
| ▸ | S16 | — | 0.131 | 6.291 eV |
| ▸ | S17 | — | 0.007 | 6.360 eV |
| ▸ | S18 | — | 0.031 | 6.372 eV |
| ▸ | S19 | — | 0.038 | 6.459 eV |
| ▸ | S20 | — | 0.014 | 6.475 eV |
| ▸ | S21 | — | 0.092 | 6.515 eV |
| ▸ | S22 | — | 0.005 | 6.581 eV |
| ▸ | S23 | — | 0.004 | 6.601 eV |
| ▸ | S24 | — | 0.119 | 6.727 eV |
| ▸ | S25 | — | 0.028 | 6.745 eV |
| ▸ | S26 | — | 0.115 | 6.786 eV |
| ▸ | S27 | — | 0.279 | 6.937 eV |
| ▸ | S28 | — | 0.111 | 6.980 eV |
| ▸ | S29 | — | 0.006 | 7.079 eV |
| ▸ | S30 | — | 0.017 | 7.149 eV |
| ▸ | S31 | — | 0.025 | 7.212 eV |
| ▸ | S32 | — | 0.005 | 7.281 eV |
| ▸ | S33 | — | 0.192 | 7.381 eV |
| ▸ | S34 | — | 0.239 | 7.424 eV |
| ▸ | S35 | — | 0.036 | 7.494 eV |
| ▸ | S36 | — | 0.173 | 7.535 eV |
| ▸ | S37 | — | 0.085 | 7.541 eV |
| ▸ | S38 | — | 0.054 | 7.575 eV |
| ▸ | S39 | — | 0.037 | 7.588 eV |
| ▸ | S40 | — | 0.077 | 7.615 eV |
| ▸ | S41 | — | 0.009 | 7.619 eV |
| ▸ | S42 | — | 0.020 | 7.630 eV |
| ▸ | S43 | — | 0.010 | 7.646 eV |
| ▸ | S44 | — | 0.004 | 7.657 eV |
| ▸ | S45 | — | 0.007 | 7.708 eV |
| ▸ | S46 | — | 0.004 | 7.725 eV |
| ▸ | S47 | — | 0.064 | 7.763 eV |
| ▸ | S48 | — | 0.007 | 7.768 eV |
| ▸ | S49 | — | 0.019 | 7.795 eV |
| ▸ | S50 | — | 0.084 | 7.852 eV |
| ▸ | S51 | — | 0.001 | 7.869 eV |
| ▸ | S52 | — | 0.086 | 7.906 eV |
| ▸ | S53 | — | 0.004 | 7.931 eV |
| ▸ | S54 | — | 0.134 | 7.945 eV |
| ▸ | S55 | — | 0.070 | 7.955 eV |
| ▸ | S56 | — | 0.055 | 8.026 eV |
| ▸ | S57 | — | 0.263 | 8.044 eV |
| ▸ | S58 | — | 0.012 | 8.065 eV |
| ▸ | S59 | — | 0.011 | 8.073 eV |
| ▸ | S60 | — | 0.011 | 8.106 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42855.79
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:00:04
Added 2026-09-14 07:44:00
Legacy ID None
System
Full Name 6-(4-Chloroanilino)-1,3-difluoro-10H-acridin-9-one
Short Name CID156016741
PubChem CID 156016741
Formula C19H11ClF2N2O
Mass 356.8 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 |
|---|---|---|---|---|---|---|---|
| 1882 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix