TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.018 eV |
| ▸ | S2 | A' | 0.127 | 4.073 eV |
| ▸ | S3 | A' | 0.034 | 4.767 eV |
| ▸ | S4 | A' | 0.150 | 5.190 eV |
| ▸ | S5 | A' | 0.013 | 5.719 eV |
| ▸ | S6 | A' | 1.286 | 5.760 eV |
| ▸ | S7 | A' | 0.228 | 5.854 eV |
| ▸ | S8 | A" | 0.000 | 5.877 eV |
| ▸ | S9 | A" | 0.000 | 6.020 eV |
| ▸ | S10 | A' | 0.038 | 6.241 eV |
| ▸ | S11 | A' | 0.003 | 6.318 eV |
| ▸ | S12 | A" | 0.000 | 6.581 eV |
| ▸ | S13 | A' | 0.085 | 6.780 eV |
| ▸ | S14 | A' | 0.655 | 6.825 eV |
| ▸ | S15 | A" | 0.000 | 6.926 eV |
| ▸ | S16 | A" | 0.001 | 7.057 eV |
| ▸ | S17 | A" | 0.001 | 7.198 eV |
| ▸ | S18 | A' | 0.032 | 7.271 eV |
| ▸ | S19 | A" | 0.001 | 7.284 eV |
| ▸ | S20 | A" | 0.007 | 7.325 eV |
| ▸ | S21 | A' | 0.005 | 7.506 eV |
| ▸ | S22 | A" | 0.000 | 7.511 eV |
| ▸ | S23 | A" | 0.000 | 7.600 eV |
| ▸ | S24 | A" | 0.000 | 7.656 eV |
| ▸ | S25 | A" | 0.000 | 7.667 eV |
| ▸ | S26 | A' | 0.082 | 7.686 eV |
| ▸ | S27 | A' | 0.089 | 7.709 eV |
| ▸ | S28 | A' | 0.419 | 7.783 eV |
| ▸ | S29 | A" | 0.011 | 7.838 eV |
| ▸ | S30 | A" | 0.000 | 7.937 eV |
| ▸ | S31 | A' | 0.576 | 8.038 eV |
| ▸ | S32 | A' | 0.126 | 8.056 eV |
| ▸ | S33 | A' | 0.099 | 8.083 eV |
| ▸ | S34 | A' | 0.006 | 8.108 eV |
| ▸ | S35 | A" | 0.003 | 8.172 eV |
| ▸ | S36 | A" | 0.001 | 8.193 eV |
| ▸ | S37 | A" | 0.000 | 8.256 eV |
| ▸ | S38 | A" | 0.006 | 8.301 eV |
| ▸ | S39 | A" | 0.000 | 8.321 eV |
| ▸ | S40 | A" | 0.000 | 8.379 eV |
| ▸ | S41 | A" | 0.000 | 8.392 eV |
| ▸ | S42 | A' | 0.108 | 8.474 eV |
| ▸ | S43 | A" | 0.001 | 8.510 eV |
| ▸ | S44 | A" | 0.000 | 8.525 eV |
| ▸ | S45 | A' | 0.087 | 8.612 eV |
| ▸ | S46 | A" | 0.007 | 8.634 eV |
| ▸ | S47 | A" | 0.000 | 8.681 eV |
| ▸ | S48 | A" | 0.004 | 8.754 eV |
| ▸ | S49 | A" | 0.000 | 8.795 eV |
| ▸ | S50 | A" | 0.000 | 8.855 eV |
| ▸ | S51 | A' | 0.002 | 8.883 eV |
| ▸ | S52 | A' | 0.055 | 8.894 eV |
| ▸ | S53 | A' | 0.006 | 8.913 eV |
| ▸ | S54 | A' | 0.061 | 8.963 eV |
| ▸ | S55 | A" | 0.000 | 8.983 eV |
| ▸ | S56 | A" | 0.000 | 9.015 eV |
| ▸ | S57 | A" | 0.001 | 9.040 eV |
| ▸ | S58 | A' | 0.030 | 9.042 eV |
| ▸ | S59 | A" | 0.000 | 9.064 eV |
| ▸ | S60 | A" | 0.000 | 9.164 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18222.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:44:20
Added 2026-09-10 19:42:15
Legacy ID None
System
Full Name 2-Methyl-10H-acridin-9-one
Short Name 2-methyl-acridone
PubChem CID 419818
Formula C14H11NO
Mass 209.2 u
Point Group Cs
Orientation xy
Aliases 2-methylacridone
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 |
|---|---|---|---|---|---|---|---|
| 1227 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix