TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.995 eV |
| ▸ | S2 | A' | 0.104 | 4.021 eV |
| ▸ | S3 | A" | 0.000 | 4.623 eV |
| ▸ | S4 | A' | 0.067 | 4.702 eV |
| ▸ | S5 | A' | 0.348 | 5.069 eV |
| ▸ | S6 | A' | 0.000 | 5.365 eV |
| ▸ | S7 | A' | 0.301 | 5.586 eV |
| ▸ | S8 | A' | 0.296 | 5.694 eV |
| ▸ | S9 | A" | 0.001 | 5.761 eV |
| ▸ | S10 | A' | 0.974 | 5.795 eV |
| ▸ | S11 | A" | 0.000 | 5.928 eV |
| ▸ | S12 | A" | 0.000 | 5.969 eV |
| ▸ | S13 | A' | 0.014 | 6.115 eV |
| ▸ | S14 | A" | 0.000 | 6.156 eV |
| ▸ | S15 | A' | 0.028 | 6.227 eV |
| ▸ | S16 | A' | 0.023 | 6.356 eV |
| ▸ | S17 | A' | 0.083 | 6.433 eV |
| ▸ | S18 | A" | 0.000 | 6.481 eV |
| ▸ | S19 | A" | 0.000 | 6.538 eV |
| ▸ | S20 | A" | 0.000 | 6.584 eV |
| ▸ | S21 | A' | 0.631 | 6.856 eV |
| ▸ | S22 | A" | 0.000 | 6.882 eV |
| ▸ | S23 | A' | 0.041 | 7.040 eV |
| ▸ | S24 | A' | 0.035 | 7.157 eV |
| ▸ | S25 | A" | 0.001 | 7.220 eV |
| ▸ | S26 | A" | 0.002 | 7.222 eV |
| ▸ | S27 | A' | 0.049 | 7.295 eV |
| ▸ | S28 | A" | 0.000 | 7.410 eV |
| ▸ | S29 | A" | 0.004 | 7.413 eV |
| ▸ | S30 | A' | 0.188 | 7.431 eV |
| ▸ | S31 | A" | 0.000 | 7.450 eV |
| ▸ | S32 | A' | 0.135 | 7.553 eV |
| ▸ | S33 | A" | 0.005 | 7.595 eV |
| ▸ | S34 | A' | 0.069 | 7.618 eV |
| ▸ | S35 | A" | 0.000 | 7.623 eV |
| ▸ | S36 | A" | 0.001 | 7.670 eV |
| ▸ | S37 | A" | 0.000 | 7.742 eV |
| ▸ | S38 | A' | 0.096 | 7.828 eV |
| ▸ | S39 | A" | 0.010 | 7.839 eV |
| ▸ | S40 | A' | 0.395 | 7.957 eV |
| ▸ | S41 | A" | 0.003 | 7.984 eV |
| ▸ | S42 | A' | 0.053 | 8.017 eV |
| ▸ | S43 | A" | 0.001 | 8.042 eV |
| ▸ | S44 | A" | 0.000 | 8.060 eV |
| ▸ | S45 | A" | 0.005 | 8.165 eV |
| ▸ | S46 | A' | 0.021 | 8.183 eV |
| ▸ | S47 | A" | 0.008 | 8.197 eV |
| ▸ | S48 | A' | 0.415 | 8.240 eV |
| ▸ | S49 | A" | 0.000 | 8.268 eV |
| ▸ | S50 | A" | 0.000 | 8.367 eV |
| ▸ | S51 | A" | 0.000 | 8.424 eV |
| ▸ | S52 | A' | 0.158 | 8.425 eV |
| ▸ | S53 | A" | 0.003 | 8.463 eV |
| ▸ | S54 | A" | 0.000 | 8.560 eV |
| ▸ | S55 | A" | 0.001 | 8.603 eV |
| ▸ | S56 | A' | 0.228 | 8.606 eV |
| ▸ | S57 | A" | 0.005 | 8.609 eV |
| ▸ | S58 | A' | 0.035 | 8.616 eV |
| ▸ | S59 | A" | 0.000 | 8.676 eV |
| ▸ | S60 | A' | 0.114 | 8.733 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25238.54
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:20:18
Added 2026-09-10 19:41:24
Legacy ID None
System
Full Name 2-Iodo-10H-acridin-9-one
Short Name 2-iodoacridin-9(10H)-one
PubChem CID 2967426
Formula C13H8INO
Mass 321.1 u
Point Group Cs
Orientation yx
Aliases 2-iodo-acridone
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 |
|---|---|---|---|---|---|---|---|
| 1221 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix