TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.969 eV |
| ▸ | S2 | A' | 0.163 | 4.090 eV |
| ▸ | S3 | A" | 0.022 | 4.808 eV |
| ▸ | S4 | A" | 0.071 | 5.133 eV |
| ▸ | S5 | A' | 0.006 | 5.516 eV |
| ▸ | S6 | A" | 0.030 | 5.576 eV |
| ▸ | S7 | A' | 0.015 | 5.649 eV |
| ▸ | S8 | A" | 1.251 | 5.729 eV |
| ▸ | S9 | A" | 0.025 | 5.810 eV |
| ▸ | S10 | A" | 0.000 | 5.936 eV |
| ▸ | S11 | A' | 0.002 | 6.031 eV |
| ▸ | S12 | A' | 0.134 | 6.186 eV |
| ▸ | S13 | A' | 0.015 | 6.256 eV |
| ▸ | S14 | A" | 0.006 | 6.303 eV |
| ▸ | S15 | A' | 0.014 | 6.322 eV |
| ▸ | S16 | A" | 0.005 | 6.526 eV |
| ▸ | S17 | A' | 0.000 | 6.556 eV |
| ▸ | S18 | A' | 0.016 | 6.734 eV |
| ▸ | S19 | A' | 0.042 | 6.789 eV |
| ▸ | S20 | A" | 0.476 | 6.793 eV |
| ▸ | S21 | A" | 0.020 | 6.921 eV |
| ▸ | S22 | A' | 0.014 | 7.007 eV |
| ▸ | S23 | A" | 0.054 | 7.120 eV |
| ▸ | S24 | A' | 0.047 | 7.183 eV |
| ▸ | S25 | A' | 0.346 | 7.192 eV |
| ▸ | S26 | A' | 0.977 | 7.251 eV |
| ▸ | S27 | A" | 0.000 | 7.316 eV |
| ▸ | S28 | A' | 0.042 | 7.377 eV |
| ▸ | S29 | A' | 0.324 | 7.415 eV |
| ▸ | S30 | A" | 0.000 | 7.452 eV |
| ▸ | S31 | A' | 0.029 | 7.530 eV |
| ▸ | S32 | A' | 0.007 | 7.542 eV |
| ▸ | S33 | A" | 0.001 | 7.562 eV |
| ▸ | S34 | A" | 0.011 | 7.576 eV |
| ▸ | S35 | A' | 0.023 | 7.580 eV |
| ▸ | S36 | A' | 0.022 | 7.608 eV |
| ▸ | S37 | A" | 0.014 | 7.630 eV |
| ▸ | S38 | A' | 0.119 | 7.644 eV |
| ▸ | S39 | A" | 0.082 | 7.663 eV |
| ▸ | S40 | A" | 0.017 | 7.676 eV |
| ▸ | S41 | A' | 0.007 | 7.684 eV |
| ▸ | S42 | A' | 0.038 | 7.721 eV |
| ▸ | S43 | A' | 0.011 | 7.737 eV |
| ▸ | S44 | A' | 0.021 | 7.814 eV |
| ▸ | S45 | A" | 0.021 | 7.836 eV |
| ▸ | S46 | A' | 0.153 | 7.839 eV |
| ▸ | S47 | A" | 0.010 | 7.871 eV |
| ▸ | S48 | A" | 0.000 | 7.924 eV |
| ▸ | S49 | A" | 0.069 | 7.938 eV |
| ▸ | S50 | A' | 0.024 | 7.947 eV |
| ▸ | S51 | A' | 0.013 | 7.967 eV |
| ▸ | S52 | A" | 0.039 | 8.023 eV |
| ▸ | S53 | A" | 0.003 | 8.037 eV |
| ▸ | S54 | A' | 0.185 | 8.042 eV |
| ▸ | S55 | A' | 0.056 | 8.057 eV |
| ▸ | S56 | A" | 0.003 | 8.093 eV |
| ▸ | S57 | A' | 0.074 | 8.110 eV |
| ▸ | S58 | A" | 0.015 | 8.110 eV |
| ▸ | S59 | A' | 0.732 | 8.201 eV |
| ▸ | S60 | A" | 0.010 | 8.210 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24509.29
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:50:50
Added 2026-09-10 09:25:35
Legacy ID None
System
Full Name 10-Benzylacridin-9-one
Short Name 10-benzylacridin-9-one
PubChem CID 148882
Formula C20H15NO
Mass 285.3 u
Point Group Cs
Orientation xy
Aliases 9(10H)-Acridinone, 10-(phenylmethyl)-
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 |
|---|---|---|---|---|---|---|---|
| 1093 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix