TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.137 | 3.862 eV |
| ▸ | S2 | A" | 0.000 | 3.981 eV |
| ▸ | S3 | A' | 0.012 | 4.704 eV |
| ▸ | S4 | A' | 0.244 | 5.069 eV |
| ▸ | S5 | A' | 0.105 | 5.523 eV |
| ▸ | S6 | A' | 0.104 | 5.700 eV |
| ▸ | S7 | A" | 0.000 | 5.702 eV |
| ▸ | S8 | A' | 1.380 | 5.792 eV |
| ▸ | S9 | A' | 0.034 | 6.120 eV |
| ▸ | S10 | A" | 0.000 | 6.165 eV |
| ▸ | S11 | A' | 0.006 | 6.221 eV |
| ▸ | S12 | A" | 0.000 | 6.582 eV |
| ▸ | S13 | A" | 0.008 | 6.634 eV |
| ▸ | S14 | A' | 0.143 | 6.714 eV |
| ▸ | S15 | A' | 0.386 | 6.931 eV |
| ▸ | S16 | A" | 0.006 | 6.962 eV |
| ▸ | S17 | A" | 0.000 | 6.970 eV |
| ▸ | S18 | A" | 0.003 | 7.049 eV |
| ▸ | S19 | A' | 0.111 | 7.175 eV |
| ▸ | S20 | A" | 0.001 | 7.242 eV |
| ▸ | S21 | A' | 0.037 | 7.286 eV |
| ▸ | S22 | A" | 0.009 | 7.414 eV |
| ▸ | S23 | A" | 0.001 | 7.444 eV |
| ▸ | S24 | A' | 0.095 | 7.494 eV |
| ▸ | S25 | A" | 0.001 | 7.530 eV |
| ▸ | S26 | A" | 0.000 | 7.625 eV |
| ▸ | S27 | A' | 0.165 | 7.626 eV |
| ▸ | S28 | A' | 0.290 | 7.651 eV |
| ▸ | S29 | A" | 0.000 | 7.776 eV |
| ▸ | S30 | A" | 0.011 | 7.819 eV |
| ▸ | S31 | A' | 0.223 | 7.861 eV |
| ▸ | S32 | A" | 0.003 | 7.889 eV |
| ▸ | S33 | A' | 0.080 | 7.981 eV |
| ▸ | S34 | A' | 0.265 | 8.041 eV |
| ▸ | S35 | A" | 0.004 | 8.066 eV |
| ▸ | S36 | A' | 0.001 | 8.131 eV |
| ▸ | S37 | A" | 0.000 | 8.259 eV |
| ▸ | S38 | A" | 0.002 | 8.277 eV |
| ▸ | S39 | A" | 0.003 | 8.301 eV |
| ▸ | S40 | A" | 0.000 | 8.370 eV |
| ▸ | S41 | A' | 0.354 | 8.394 eV |
| ▸ | S42 | A" | 0.000 | 8.415 eV |
| ▸ | S43 | A" | 0.004 | 8.493 eV |
| ▸ | S44 | A" | 0.000 | 8.521 eV |
| ▸ | S45 | A" | 0.001 | 8.536 eV |
| ▸ | S46 | A' | 0.098 | 8.563 eV |
| ▸ | S47 | A" | 0.001 | 8.569 eV |
| ▸ | S48 | A" | 0.004 | 8.606 eV |
| ▸ | S49 | A' | 0.005 | 8.632 eV |
| ▸ | S50 | A" | 0.001 | 8.713 eV |
| ▸ | S51 | A" | 0.002 | 8.754 eV |
| ▸ | S52 | A' | 0.015 | 8.778 eV |
| ▸ | S53 | A" | 0.005 | 8.813 eV |
| ▸ | S54 | A" | 0.001 | 8.847 eV |
| ▸ | S55 | A' | 0.026 | 8.902 eV |
| ▸ | S56 | A" | 0.004 | 8.912 eV |
| ▸ | S57 | A' | 0.118 | 8.942 eV |
| ▸ | S58 | A" | 0.010 | 8.955 eV |
| ▸ | S59 | A' | 0.031 | 8.980 eV |
| ▸ | S60 | A" | 0.000 | 9.003 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20269.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:19:33
Added 2026-09-10 19:37:11
Legacy ID None
System
Full Name 2-Methoxy-10H-acridin-9-one
Short Name 2-Methoxy-9(10H)-acridone
PubChem CID 407032
Formula C14H11NO2
Mass 225.2 u
Point Group Cs
Orientation xy
Aliases 2-methoxyacridone
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 |
|---|---|---|---|---|---|---|---|
| 1195 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix