TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.043 eV |
| ▸ | S2 | A' | 0.147 | 4.090 eV |
| ▸ | S3 | A' | 0.109 | 4.723 eV |
| ▸ | S4 | A' | 0.033 | 5.149 eV |
| ▸ | S5 | A' | 0.105 | 5.576 eV |
| ▸ | S6 | A' | 1.169 | 5.771 eV |
| ▸ | S7 | A' | 0.128 | 5.902 eV |
| ▸ | S8 | A" | 0.000 | 5.957 eV |
| ▸ | S9 | A' | 0.064 | 6.096 eV |
| ▸ | S10 | A" | 0.002 | 6.098 eV |
| ▸ | S11 | A' | 0.016 | 6.344 eV |
| ▸ | S12 | A' | 0.452 | 6.642 eV |
| ▸ | S13 | A" | 0.000 | 6.676 eV |
| ▸ | S14 | A" | 0.003 | 6.750 eV |
| ▸ | S15 | A' | 0.090 | 6.852 eV |
| ▸ | S16 | A" | 0.007 | 6.916 eV |
| ▸ | S17 | A" | 0.000 | 7.122 eV |
| ▸ | S18 | A' | 0.201 | 7.177 eV |
| ▸ | S19 | A" | 0.000 | 7.338 eV |
| ▸ | S20 | A" | 0.001 | 7.396 eV |
| ▸ | S21 | A' | 0.075 | 7.458 eV |
| ▸ | S22 | A" | 0.001 | 7.463 eV |
| ▸ | S23 | A' | 0.012 | 7.593 eV |
| ▸ | S24 | A" | 0.011 | 7.601 eV |
| ▸ | S25 | A" | 0.000 | 7.623 eV |
| ▸ | S26 | A" | 0.008 | 7.728 eV |
| ▸ | S27 | A' | 0.072 | 7.769 eV |
| ▸ | S28 | A' | 0.130 | 7.877 eV |
| ▸ | S29 | A" | 0.012 | 7.905 eV |
| ▸ | S30 | A' | 0.556 | 7.918 eV |
| ▸ | S31 | A" | 0.001 | 7.922 eV |
| ▸ | S32 | A" | 0.000 | 7.944 eV |
| ▸ | S33 | A' | 0.706 | 8.037 eV |
| ▸ | S34 | A" | 0.006 | 8.051 eV |
| ▸ | S35 | A" | 0.000 | 8.190 eV |
| ▸ | S36 | A' | 0.054 | 8.191 eV |
| ▸ | S37 | A" | 0.001 | 8.235 eV |
| ▸ | S38 | A' | 0.024 | 8.323 eV |
| ▸ | S39 | A" | 0.000 | 8.351 eV |
| ▸ | S40 | A" | 0.000 | 8.383 eV |
| ▸ | S41 | A" | 0.000 | 8.414 eV |
| ▸ | S42 | A' | 0.149 | 8.429 eV |
| ▸ | S43 | A" | 0.000 | 8.447 eV |
| ▸ | S44 | A' | 0.102 | 8.551 eV |
| ▸ | S45 | A" | 0.001 | 8.565 eV |
| ▸ | S46 | A" | 0.005 | 8.637 eV |
| ▸ | S47 | A" | 0.004 | 8.682 eV |
| ▸ | S48 | A" | 0.002 | 8.717 eV |
| ▸ | S49 | A' | 0.030 | 8.724 eV |
| ▸ | S50 | A" | 0.000 | 8.763 eV |
| ▸ | S51 | A" | 0.000 | 8.787 eV |
| ▸ | S52 | A' | 0.003 | 8.820 eV |
| ▸ | S53 | A" | 0.001 | 8.833 eV |
| ▸ | S54 | A' | 0.023 | 8.853 eV |
| ▸ | S55 | A" | 0.007 | 8.857 eV |
| ▸ | S56 | A' | 0.021 | 8.891 eV |
| ▸ | S57 | A" | 0.000 | 8.895 eV |
| ▸ | S58 | A' | 0.076 | 8.957 eV |
| ▸ | S59 | A" | 0.001 | 8.959 eV |
| ▸ | S60 | A" | 0.001 | 9.013 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20270.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:19:16
Added 2026-09-10 20:02:33
Legacy ID None
System
Full Name 4-Methoxy-10H-acridin-9-one
Short Name 4-Methoxyacridin-9(10H)-one
PubChem CID 51991
Formula C14H11NO2
Mass 225.2 u
Point Group Cs
Orientation xy
Aliases
10H-Acridin-9-one, 4-methoxy-
4-Methoxyacridon
9(10H)-Acridinone, 4-methoxy-
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 |
|---|---|---|---|---|---|---|---|
| 1338 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix