TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A2 | 0.000 | 4.010 eV |
| ▸ | S2 | A1 | 0.128 | 4.126 eV |
| ▸ | S3 | B2 | 0.030 | 4.823 eV |
| ▸ | S4 | B2 | 0.124 | 5.222 eV |
| ▸ | S5 | A1 | 0.011 | 5.733 eV |
| ▸ | S6 | B2 | 1.402 | 5.810 eV |
| ▸ | S7 | B2 | 0.002 | 5.934 eV |
| ▸ | S8 | B1 | 0.000 | 5.944 eV |
| ▸ | S9 | B1 | 0.000 | 6.022 eV |
| ▸ | S10 | A1 | 0.057 | 6.295 eV |
| ▸ | S11 | A1 | 0.010 | 6.356 eV |
| ▸ | S12 | B1 | 0.000 | 6.564 eV |
| ▸ | S13 | B2 | 0.650 | 6.847 eV |
| ▸ | S14 | A1 | 0.054 | 6.863 eV |
| ▸ | S15 | A2 | 0.000 | 6.904 eV |
| ▸ | S16 | A2 | 0.000 | 7.150 eV |
| ▸ | S17 | B1 | 0.004 | 7.286 eV |
| ▸ | S18 | B2 | 0.061 | 7.286 eV |
| ▸ | S19 | B1 | 0.003 | 7.323 eV |
| ▸ | S20 | B1 | 0.001 | 7.546 eV |
| ▸ | S21 | A2 | 0.000 | 7.564 eV |
| ▸ | S22 | A2 | 0.000 | 7.609 eV |
| ▸ | S23 | A1 | 0.001 | 7.624 eV |
| ▸ | S24 | B2 | 0.079 | 7.729 eV |
| ▸ | S25 | A2 | 0.000 | 7.738 eV |
| ▸ | S26 | A1 | 0.100 | 7.824 eV |
| ▸ | S27 | A1 | 0.076 | 7.850 eV |
| ▸ | S28 | B1 | 0.012 | 7.861 eV |
| ▸ | S29 | A2 | 0.000 | 7.883 eV |
| ▸ | S30 | B2 | 0.153 | 8.104 eV |
| ▸ | S31 | A1 | 1.137 | 8.119 eV |
| ▸ | S32 | B2 | 0.001 | 8.137 eV |
| ▸ | S33 | A2 | 0.000 | 8.148 eV |
| ▸ | S34 | A1 | 0.010 | 8.225 eV |
| ▸ | S35 | B1 | 0.000 | 8.239 eV |
| ▸ | S36 | B1 | 0.012 | 8.288 eV |
| ▸ | S37 | A2 | 0.000 | 8.303 eV |
| ▸ | S38 | A2 | 0.000 | 8.388 eV |
| ▸ | S39 | A2 | 0.000 | 8.405 eV |
| ▸ | S40 | B1 | 0.000 | 8.428 eV |
| ▸ | S41 | B1 | 0.002 | 8.527 eV |
| ▸ | S42 | B2 | 0.125 | 8.552 eV |
| ▸ | S43 | A2 | 0.000 | 8.644 eV |
| ▸ | S44 | B1 | 0.001 | 8.664 eV |
| ▸ | S45 | B1 | 0.008 | 8.741 eV |
| ▸ | S46 | B1 | 0.001 | 8.764 eV |
| ▸ | S47 | B2 | 0.030 | 8.811 eV |
| ▸ | S48 | A2 | 0.000 | 8.817 eV |
| ▸ | S49 | B2 | 0.067 | 8.927 eV |
| ▸ | S50 | B2 | 0.010 | 9.003 eV |
| ▸ | S51 | A1 | 0.046 | 9.045 eV |
| ▸ | S52 | A2 | 0.000 | 9.045 eV |
| ▸ | S53 | B1 | 0.001 | 9.064 eV |
| ▸ | S54 | B1 | 0.000 | 9.110 eV |
| ▸ | S55 | B2 | 0.001 | 9.114 eV |
| ▸ | S56 | A1 | 0.042 | 9.117 eV |
| ▸ | S57 | A2 | 0.000 | 9.189 eV |
| ▸ | S58 | A2 | 0.000 | 9.255 eV |
| ▸ | S59 | B1 | 0.005 | 9.327 eV |
| ▸ | S60 | A2 | 0.000 | 9.329 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17153.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:25:57
Added 2026-09-10 20:54:29
Legacy ID None
System
Full Name 10H-acridin-9-one
Short Name acridone
PubChem CID 2015
Formula C13H9NO
Mass 195.2 u
Point Group C2v
Orientation yz
Aliases
9(10H) acridone
9(10H)-ACRIDINONE
9(10H)-Acridone
9(10H)acridone
9-Acridanone
9-Acridone
Acridanone
Acridin-9-one
Acridine, 9,10-dihydro-9-oxo-
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 |
|---|---|---|---|---|---|---|---|
| 1557 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix