TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.010 | 2.491 eV |
| ▸ | S2 | — | 0.427 | 3.312 eV |
| ▸ | S3 | — | 0.019 | 3.884 eV |
| ▸ | S4 | — | 0.159 | 4.119 eV |
| ▸ | S5 | — | 0.033 | 4.319 eV |
| ▸ | S6 | — | 0.080 | 4.535 eV |
| ▸ | S7 | — | 0.012 | 4.571 eV |
| ▸ | S8 | — | 0.035 | 4.836 eV |
| ▸ | S9 | — | 0.100 | 5.027 eV |
| ▸ | S10 | — | 0.108 | 5.164 eV |
| ▸ | S11 | — | 0.025 | 5.371 eV |
| ▸ | S12 | — | 0.001 | 5.504 eV |
| ▸ | S13 | — | 0.016 | 5.635 eV |
| ▸ | S14 | — | 0.047 | 5.733 eV |
| ▸ | S15 | — | 0.306 | 5.956 eV |
| ▸ | S16 | — | 1.206 | 5.978 eV |
| ▸ | S17 | — | 0.006 | 6.130 eV |
| ▸ | S18 | — | 0.007 | 6.180 eV |
| ▸ | S19 | — | 0.022 | 6.196 eV |
| ▸ | S20 | — | 0.003 | 6.252 eV |
| ▸ | S21 | — | 0.013 | 6.305 eV |
| ▸ | S22 | — | 0.195 | 6.382 eV |
| ▸ | S23 | — | 0.088 | 6.416 eV |
| ▸ | S24 | — | 0.047 | 6.438 eV |
| ▸ | S25 | — | 0.239 | 6.491 eV |
| ▸ | S26 | — | 0.024 | 6.511 eV |
| ▸ | S27 | — | 0.016 | 6.540 eV |
| ▸ | S28 | — | 0.096 | 6.587 eV |
| ▸ | S29 | — | 0.083 | 6.619 eV |
| ▸ | S30 | — | 0.137 | 6.690 eV |
| ▸ | S31 | — | 0.025 | 6.718 eV |
| ▸ | S32 | — | 0.189 | 6.778 eV |
| ▸ | S33 | — | 0.044 | 6.803 eV |
| ▸ | S34 | — | 0.025 | 6.834 eV |
| ▸ | S35 | — | 0.030 | 6.873 eV |
| ▸ | S36 | — | 0.308 | 6.989 eV |
| ▸ | S37 | — | 0.185 | 7.028 eV |
| ▸ | S38 | — | 0.047 | 7.047 eV |
| ▸ | S39 | — | 0.036 | 7.078 eV |
| ▸ | S40 | — | 0.032 | 7.110 eV |
| ▸ | S41 | — | 0.104 | 7.187 eV |
| ▸ | S42 | — | 0.069 | 7.207 eV |
| ▸ | S43 | — | 0.019 | 7.245 eV |
| ▸ | S44 | — | 0.031 | 7.321 eV |
| ▸ | S45 | — | 0.001 | 7.356 eV |
| ▸ | S46 | — | 0.001 | 7.364 eV |
| ▸ | S47 | — | 0.050 | 7.401 eV |
| ▸ | S48 | — | 0.016 | 7.413 eV |
| ▸ | S49 | — | 0.050 | 7.485 eV |
| ▸ | S50 | — | 0.036 | 7.493 eV |
| ▸ | S51 | — | 0.008 | 7.518 eV |
| ▸ | S52 | — | 0.133 | 7.527 eV |
| ▸ | S53 | — | 0.114 | 7.544 eV |
| ▸ | S54 | — | 0.025 | 7.560 eV |
| ▸ | S55 | — | 0.018 | 7.568 eV |
| ▸ | S56 | — | 0.083 | 7.609 eV |
| ▸ | S57 | — | 0.183 | 7.629 eV |
| ▸ | S58 | — | 0.027 | 7.669 eV |
| ▸ | S59 | — | 0.013 | 7.691 eV |
| ▸ | S60 | — | 0.061 | 7.698 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -93472.22
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:37:42
Added 2026-09-14 07:57:04
Legacy ID None
System
Full Name (3E)-3-(azulen-1-ylmethylidene)-5-bromo-1H-indol-2-one
Short Name CID25264352
PubChem CID 25264352
Formula C19H12BrNO
Mass 350.2 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1906 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix