TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.744 eV |
| ▸ | S2 | A' | 0.048 | 3.994 eV |
| ▸ | S3 | A" | 0.001 | 4.381 eV |
| ▸ | S4 | A' | 0.128 | 4.678 eV |
| ▸ | S5 | A" | 0.000 | 4.797 eV |
| ▸ | S6 | A' | 0.012 | 4.844 eV |
| ▸ | S7 | A' | 0.037 | 4.995 eV |
| ▸ | S8 | A' | 0.178 | 5.307 eV |
| ▸ | S9 | A" | 0.000 | 5.363 eV |
| ▸ | S10 | A' | 0.483 | 5.410 eV |
| ▸ | S11 | A" | 0.000 | 5.802 eV |
| ▸ | S12 | A' | 0.775 | 5.968 eV |
| ▸ | S13 | A' | 0.237 | 6.152 eV |
| ▸ | S14 | A' | 0.257 | 6.213 eV |
| ▸ | S15 | A" | 0.000 | 6.217 eV |
| ▸ | S16 | A" | 0.001 | 6.324 eV |
| ▸ | S17 | A' | 0.413 | 6.329 eV |
| ▸ | S18 | A" | 0.001 | 6.508 eV |
| ▸ | S19 | A' | 0.057 | 6.565 eV |
| ▸ | S20 | A' | 0.060 | 6.632 eV |
| ▸ | S21 | A" | 0.000 | 6.708 eV |
| ▸ | S22 | A' | 0.087 | 6.960 eV |
| ▸ | S23 | A" | 0.000 | 6.963 eV |
| ▸ | S24 | A" | 0.000 | 7.016 eV |
| ▸ | S25 | A" | 0.000 | 7.070 eV |
| ▸ | S26 | A' | 0.209 | 7.111 eV |
| ▸ | S27 | A' | 0.171 | 7.235 eV |
| ▸ | S28 | A" | 0.000 | 7.250 eV |
| ▸ | S29 | A' | 0.080 | 7.332 eV |
| ▸ | S30 | A" | 0.000 | 7.340 eV |
| ▸ | S31 | A' | 0.080 | 7.405 eV |
| ▸ | S32 | A" | 0.001 | 7.467 eV |
| ▸ | S33 | A" | 0.000 | 7.504 eV |
| ▸ | S34 | A' | 0.025 | 7.537 eV |
| ▸ | S35 | A' | 0.021 | 7.587 eV |
| ▸ | S36 | A" | 0.001 | 7.603 eV |
| ▸ | S37 | A" | 0.010 | 7.671 eV |
| ▸ | S38 | A' | 0.257 | 7.680 eV |
| ▸ | S39 | A" | 0.000 | 7.731 eV |
| ▸ | S40 | A' | 0.159 | 7.744 eV |
| ▸ | S41 | A" | 0.003 | 7.753 eV |
| ▸ | S42 | A' | 0.041 | 7.865 eV |
| ▸ | S43 | A" | 0.002 | 7.924 eV |
| ▸ | S44 | A' | 0.070 | 8.053 eV |
| ▸ | S45 | A" | 0.000 | 8.053 eV |
| ▸ | S46 | A' | 0.049 | 8.131 eV |
| ▸ | S47 | A" | 0.000 | 8.142 eV |
| ▸ | S48 | A' | 0.132 | 8.214 eV |
| ▸ | S49 | A" | 0.000 | 8.272 eV |
| ▸ | S50 | A' | 0.193 | 8.278 eV |
| ▸ | S51 | A" | 0.002 | 8.288 eV |
| ▸ | S52 | A' | 0.005 | 8.292 eV |
| ▸ | S53 | A" | 0.000 | 8.311 eV |
| ▸ | S54 | A" | 0.001 | 8.375 eV |
| ▸ | S55 | A" | 0.005 | 8.383 eV |
| ▸ | S56 | A' | 0.155 | 8.387 eV |
| ▸ | S57 | A' | 0.058 | 8.446 eV |
| ▸ | S58 | A" | 0.000 | 8.487 eV |
| ▸ | S59 | A' | 0.062 | 8.514 eV |
| ▸ | S60 | A" | 0.000 | 8.540 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35255.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:26:38
Added 2026-09-10 20:26:09
Legacy ID None
System
Full Name 4-Chloroisoindolo[2,3-a]quinazoline-5,11-dione
Short Name C15H7ClN2O2
PubChem CID 124927728
Formula C15H7ClN2O2
Mass 282.7 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1452 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix