TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A2 | 0.000 | 3.994 eV |
| ▸ | S2 | A1 | 0.168 | 4.105 eV |
| ▸ | S3 | B1 | 0.021 | 4.729 eV |
| ▸ | S4 | A2 | 0.000 | 4.873 eV |
| ▸ | S5 | B1 | 0.042 | 5.033 eV |
| ▸ | S6 | B1 | 0.065 | 5.372 eV |
| ▸ | S7 | B2 | 0.000 | 5.565 eV |
| ▸ | S8 | A1 | 0.013 | 5.675 eV |
| ▸ | S9 | B1 | 1.303 | 5.754 eV |
| ▸ | S10 | B1 | 0.002 | 5.978 eV |
| ▸ | S11 | B2 | 0.000 | 5.994 eV |
| ▸ | S12 | A1 | 0.094 | 6.190 eV |
| ▸ | S13 | A1 | 0.008 | 6.291 eV |
| ▸ | S14 | A1 | 0.035 | 6.440 eV |
| ▸ | S15 | A2 | 0.000 | 6.488 eV |
| ▸ | S16 | B2 | 0.000 | 6.506 eV |
| ▸ | S17 | B1 | 0.266 | 6.674 eV |
| ▸ | S18 | A1 | 0.021 | 6.691 eV |
| ▸ | S19 | B2 | 0.004 | 6.737 eV |
| ▸ | S20 | B2 | 0.000 | 6.803 eV |
| ▸ | S21 | B1 | 0.312 | 6.827 eV |
| ▸ | S22 | B1 | 0.038 | 6.932 eV |
| ▸ | S23 | A2 | 0.000 | 6.938 eV |
| ▸ | S24 | A2 | 0.000 | 6.944 eV |
| ▸ | S25 | B2 | 0.018 | 6.956 eV |
| ▸ | S26 | A1 | 0.254 | 7.031 eV |
| ▸ | S27 | A1 | 0.389 | 7.074 eV |
| ▸ | S28 | B2 | 0.003 | 7.118 eV |
| ▸ | S29 | A1 | 0.251 | 7.132 eV |
| ▸ | S30 | B2 | 0.000 | 7.224 eV |
| ▸ | S31 | B2 | 0.011 | 7.354 eV |
| ▸ | S32 | A2 | 0.000 | 7.404 eV |
| ▸ | S33 | B2 | 0.070 | 7.423 eV |
| ▸ | S34 | A2 | 0.000 | 7.495 eV |
| ▸ | S35 | A1 | 0.380 | 7.521 eV |
| ▸ | S36 | B1 | 0.021 | 7.521 eV |
| ▸ | S37 | B2 | 0.384 | 7.585 eV |
| ▸ | S38 | A2 | 0.000 | 7.591 eV |
| ▸ | S39 | A1 | 0.288 | 7.614 eV |
| ▸ | S40 | B2 | 0.000 | 7.695 eV |
| ▸ | S41 | B1 | 0.094 | 7.709 eV |
| ▸ | S42 | A1 | 0.260 | 7.745 eV |
| ▸ | S43 | A1 | 0.000 | 7.820 eV |
| ▸ | S44 | A1 | 0.000 | 7.863 eV |
| ▸ | S45 | B2 | 0.023 | 7.899 eV |
| ▸ | S46 | A2 | 0.000 | 7.952 eV |
| ▸ | S47 | A2 | 0.000 | 7.990 eV |
| ▸ | S48 | A1 | 0.036 | 8.019 eV |
| ▸ | S49 | B1 | 0.001 | 8.031 eV |
| ▸ | S50 | B1 | 0.016 | 8.041 eV |
| ▸ | S51 | B1 | 0.162 | 8.069 eV |
| ▸ | S52 | A2 | 0.000 | 8.088 eV |
| ▸ | S53 | A1 | 0.435 | 8.142 eV |
| ▸ | S54 | B2 | 0.172 | 8.161 eV |
| ▸ | S55 | B2 | 0.005 | 8.201 eV |
| ▸ | S56 | A1 | 0.129 | 8.212 eV |
| ▸ | S57 | A2 | 0.000 | 8.227 eV |
| ▸ | S58 | B2 | 0.020 | 8.240 eV |
| ▸ | S59 | A2 | 0.000 | 8.276 eV |
| ▸ | S60 | B1 | 0.025 | 8.295 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23439.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:00:48
Added 2026-09-11 07:59:16
Legacy ID None
System
Full Name 10-Phenylacridin-9-one
Short Name 10-Phenyl-9(10H)-acridone
PubChem CID 138522
Formula C19H13NO
Mass 271.3 u
Point Group C2v
Orientation zx
Aliases
10-Phenylacridone
9(10H)-Acridinone, 10-phenyl-
9-Acridanone, 10-phenyl-
N-Phenylacridone
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 |
|---|---|---|---|---|---|---|---|
| 1762 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix