TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.882 eV |
| ▸ | S2 | A' | 0.167 | 4.161 eV |
| ▸ | S3 | A' | 0.078 | 4.790 eV |
| ▸ | S4 | A' | 0.033 | 5.026 eV |
| ▸ | S5 | A' | 0.551 | 5.546 eV |
| ▸ | S6 | A" | 0.000 | 5.709 eV |
| ▸ | S7 | A' | 0.644 | 5.831 eV |
| ▸ | S8 | A" | 0.000 | 5.854 eV |
| ▸ | S9 | A' | 0.109 | 5.998 eV |
| ▸ | S10 | A' | 0.079 | 6.033 eV |
| ▸ | S11 | A' | 0.023 | 6.346 eV |
| ▸ | S12 | A" | 0.000 | 6.394 eV |
| ▸ | S13 | A' | 0.489 | 6.636 eV |
| ▸ | S14 | A" | 0.003 | 6.772 eV |
| ▸ | S15 | A' | 0.127 | 6.778 eV |
| ▸ | S16 | A" | 0.000 | 6.783 eV |
| ▸ | S17 | A' | 0.246 | 7.042 eV |
| ▸ | S18 | A" | 0.010 | 7.132 eV |
| ▸ | S19 | A" | 0.001 | 7.140 eV |
| ▸ | S20 | A' | 0.002 | 7.283 eV |
| ▸ | S21 | A" | 0.000 | 7.347 eV |
| ▸ | S22 | A" | 0.000 | 7.464 eV |
| ▸ | S23 | A' | 0.102 | 7.472 eV |
| ▸ | S24 | A" | 0.001 | 7.533 eV |
| ▸ | S25 | A" | 0.018 | 7.586 eV |
| ▸ | S26 | A" | 0.004 | 7.717 eV |
| ▸ | S27 | A' | 0.320 | 7.736 eV |
| ▸ | S28 | A" | 0.011 | 7.745 eV |
| ▸ | S29 | A' | 0.090 | 7.807 eV |
| ▸ | S30 | A' | 0.030 | 7.809 eV |
| ▸ | S31 | A" | 0.000 | 7.879 eV |
| ▸ | S32 | A" | 0.003 | 7.891 eV |
| ▸ | S33 | A" | 0.002 | 7.938 eV |
| ▸ | S34 | A' | 0.746 | 7.954 eV |
| ▸ | S35 | A' | 0.104 | 7.993 eV |
| ▸ | S36 | A" | 0.000 | 8.033 eV |
| ▸ | S37 | A" | 0.001 | 8.080 eV |
| ▸ | S38 | A" | 0.002 | 8.125 eV |
| ▸ | S39 | A' | 0.035 | 8.144 eV |
| ▸ | S40 | A' | 0.130 | 8.165 eV |
| ▸ | S41 | A" | 0.001 | 8.332 eV |
| ▸ | S42 | A" | 0.000 | 8.357 eV |
| ▸ | S43 | A' | 0.004 | 8.359 eV |
| ▸ | S44 | A" | 0.002 | 8.414 eV |
| ▸ | S45 | A' | 0.144 | 8.432 eV |
| ▸ | S46 | A" | 0.000 | 8.435 eV |
| ▸ | S47 | A' | 0.023 | 8.507 eV |
| ▸ | S48 | A" | 0.000 | 8.556 eV |
| ▸ | S49 | A" | 0.005 | 8.578 eV |
| ▸ | S50 | A" | 0.002 | 8.631 eV |
| ▸ | S51 | A' | 0.087 | 8.692 eV |
| ▸ | S52 | A" | 0.000 | 8.701 eV |
| ▸ | S53 | A" | 0.001 | 8.734 eV |
| ▸ | S54 | A' | 0.016 | 8.739 eV |
| ▸ | S55 | A" | 0.000 | 8.844 eV |
| ▸ | S56 | A' | 0.030 | 8.893 eV |
| ▸ | S57 | A" | 0.000 | 8.897 eV |
| ▸ | S58 | A" | 0.000 | 8.938 eV |
| ▸ | S59 | A' | 0.016 | 8.982 eV |
| ▸ | S60 | A" | 0.001 | 9.007 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20269.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:12:07
Added 2026-09-10 19:26:30
Legacy ID None
System
Full Name 1-Methoxy-10H-acridin-9-one
Short Name 1-methoxy-10H-acridin-9-one
PubChem CID 409920
Formula C14H11NO2
Mass 225.2 u
Point Group Cs
Orientation xy
Aliases 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 |
|---|---|---|---|---|---|---|---|
| 1141 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix