TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.217 | 3.064 eV |
| ▸ | S2 | — | 0.001 | 3.111 eV |
| ▸ | S3 | — | 0.002 | 3.668 eV |
| ▸ | S4 | — | 0.001 | 3.687 eV |
| ▸ | S5 | — | 0.027 | 4.188 eV |
| ▸ | S6 | — | 0.062 | 4.418 eV |
| ▸ | S7 | — | 0.249 | 4.487 eV |
| ▸ | S8 | — | 0.126 | 4.570 eV |
| ▸ | S9 | — | 0.039 | 4.629 eV |
| ▸ | S10 | — | 0.116 | 4.657 eV |
| ▸ | S11 | — | 0.080 | 4.745 eV |
| ▸ | S12 | — | 0.073 | 4.829 eV |
| ▸ | S13 | — | 0.204 | 4.880 eV |
| ▸ | S14 | — | 0.007 | 4.963 eV |
| ▸ | S15 | — | 0.007 | 5.016 eV |
| ▸ | S16 | — | 0.038 | 5.099 eV |
| ▸ | S17 | — | 0.142 | 5.235 eV |
| ▸ | S18 | — | 0.079 | 5.244 eV |
| ▸ | S19 | — | 0.043 | 5.346 eV |
| ▸ | S20 | — | 0.067 | 5.365 eV |
| ▸ | S21 | — | 0.117 | 5.434 eV |
| ▸ | S22 | — | 0.033 | 5.492 eV |
| ▸ | S23 | — | 0.003 | 5.511 eV |
| ▸ | S24 | — | 0.219 | 5.591 eV |
| ▸ | S25 | — | 0.102 | 5.649 eV |
| ▸ | S26 | — | 0.025 | 5.679 eV |
| ▸ | S27 | — | 0.024 | 5.767 eV |
| ▸ | S28 | — | 0.147 | 5.809 eV |
| ▸ | S29 | — | 0.068 | 5.854 eV |
| ▸ | S30 | — | 0.036 | 5.922 eV |
| ▸ | S31 | — | 0.005 | 5.970 eV |
| ▸ | S32 | — | 0.033 | 5.980 eV |
| ▸ | S33 | — | 0.011 | 6.138 eV |
| ▸ | S34 | — | 0.053 | 6.161 eV |
| ▸ | S35 | — | 0.051 | 6.200 eV |
| ▸ | S36 | — | 0.085 | 6.228 eV |
| ▸ | S37 | — | 0.067 | 6.263 eV |
| ▸ | S38 | — | 0.014 | 6.278 eV |
| ▸ | S39 | — | 0.048 | 6.405 eV |
| ▸ | S40 | — | 0.088 | 6.422 eV |
| ▸ | S41 | — | 0.033 | 6.469 eV |
| ▸ | S42 | — | 0.021 | 6.493 eV |
| ▸ | S43 | — | 0.032 | 6.513 eV |
| ▸ | S44 | — | 0.033 | 6.577 eV |
| ▸ | S45 | — | 0.033 | 6.590 eV |
| ▸ | S46 | — | 0.029 | 6.605 eV |
| ▸ | S47 | — | 0.016 | 6.655 eV |
| ▸ | S48 | — | 0.041 | 6.695 eV |
| ▸ | S49 | — | 0.098 | 6.731 eV |
| ▸ | S50 | — | 0.010 | 6.762 eV |
| ▸ | S51 | — | 0.184 | 6.781 eV |
| ▸ | S52 | — | 0.137 | 6.813 eV |
| ▸ | S53 | — | 0.047 | 6.852 eV |
| ▸ | S54 | — | 0.064 | 6.861 eV |
| ▸ | S55 | — | 0.042 | 6.876 eV |
| ▸ | S56 | — | 0.239 | 6.905 eV |
| ▸ | S57 | — | 0.005 | 6.961 eV |
| ▸ | S58 | — | 0.032 | 6.998 eV |
| ▸ | S59 | — | 0.269 | 7.018 eV |
| ▸ | S60 | — | 0.200 | 7.031 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44063.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:58:47
Added 2026-09-15 10:05:13
Legacy ID None
System
Full Name (2E)-1-(4-methylbenzoyl)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]indol-3-one
Short Name CID169941719
PubChem CID 169941719
Formula C30H19N3O4
Mass 485.5 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 |
|---|---|---|---|---|---|---|---|
| 2271 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix