TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.135 | 2.732 eV |
| ▸ | S2 | A | 0.000 | 3.499 eV |
| ▸ | S3 | B | 0.095 | 3.530 eV |
| ▸ | S4 | A | 0.000 | 3.666 eV |
| ▸ | S5 | B | 0.126 | 4.278 eV |
| ▸ | S6 | A | 0.013 | 4.298 eV |
| ▸ | S7 | B | 0.223 | 4.397 eV |
| ▸ | S8 | A | 0.000 | 4.446 eV |
| ▸ | S9 | A | 0.008 | 4.595 eV |
| ▸ | S10 | B | 0.312 | 4.600 eV |
| ▸ | S11 | A | 0.000 | 4.722 eV |
| ▸ | S12 | B | 0.084 | 4.744 eV |
| ▸ | S13 | B | 0.144 | 4.847 eV |
| ▸ | S14 | A | 0.006 | 4.942 eV |
| ▸ | S15 | B | 0.009 | 5.087 eV |
| ▸ | S16 | A | 0.036 | 5.106 eV |
| ▸ | S17 | A | 0.012 | 5.152 eV |
| ▸ | S18 | B | 0.101 | 5.172 eV |
| ▸ | S19 | B | 0.131 | 5.409 eV |
| ▸ | S20 | A | 0.028 | 5.434 eV |
| ▸ | S21 | B | 0.015 | 5.454 eV |
| ▸ | S22 | A | 0.011 | 5.463 eV |
| ▸ | S23 | B | 0.129 | 5.488 eV |
| ▸ | S24 | B | 0.042 | 5.555 eV |
| ▸ | S25 | A | 0.001 | 5.558 eV |
| ▸ | S26 | B | 0.046 | 5.614 eV |
| ▸ | S27 | A | 0.014 | 5.617 eV |
| ▸ | S28 | B | 0.040 | 5.701 eV |
| ▸ | S29 | A | 0.007 | 5.703 eV |
| ▸ | S30 | B | 0.088 | 5.817 eV |
| ▸ | S31 | A | 0.003 | 5.860 eV |
| ▸ | S32 | B | 0.085 | 5.883 eV |
| ▸ | S33 | A | 0.003 | 5.921 eV |
| ▸ | S34 | A | 0.004 | 5.958 eV |
| ▸ | S35 | A | 0.002 | 6.043 eV |
| ▸ | S36 | A | 0.001 | 6.124 eV |
| ▸ | S37 | B | 0.069 | 6.126 eV |
| ▸ | S38 | B | 0.154 | 6.203 eV |
| ▸ | S39 | B | 0.300 | 6.257 eV |
| ▸ | S40 | A | 0.006 | 6.308 eV |
| ▸ | S41 | B | 0.051 | 6.314 eV |
| ▸ | S42 | B | 0.056 | 6.375 eV |
| ▸ | S43 | A | 0.005 | 6.407 eV |
| ▸ | S44 | B | 0.110 | 6.506 eV |
| ▸ | S45 | A | 0.001 | 6.523 eV |
| ▸ | S46 | B | 0.016 | 6.567 eV |
| ▸ | S47 | A | 0.000 | 6.600 eV |
| ▸ | S48 | A | 0.001 | 6.650 eV |
| ▸ | S49 | B | 0.109 | 6.666 eV |
| ▸ | S50 | A | 0.000 | 6.690 eV |
| ▸ | S51 | B | 0.038 | 6.769 eV |
| ▸ | S52 | A | 0.002 | 6.773 eV |
| ▸ | S53 | A | 0.000 | 6.850 eV |
| ▸ | S54 | B | 0.108 | 6.863 eV |
| ▸ | S55 | A | 0.000 | 6.890 eV |
| ▸ | S56 | B | 0.084 | 6.891 eV |
| ▸ | S57 | B | 0.022 | 6.983 eV |
| ▸ | S58 | A | 0.002 | 7.017 eV |
| ▸ | S59 | B | 0.099 | 7.025 eV |
| ▸ | S60 | A | 0.000 | 7.043 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43430.86
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:49:00
Added 2026-09-14 07:36:07
Legacy ID None
System
Full Name (2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one
Short Name CID139422591
PubChem CID 139422591
Formula C28H16N4O4
Mass 472.5 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 1866 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix