TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.015 | 2.988 eV |
| ▸ | S2 | — | 0.046 | 2.998 eV |
| ▸ | S3 | — | 0.071 | 3.306 eV |
| ▸ | S4 | — | 0.255 | 3.343 eV |
| ▸ | S5 | — | 0.005 | 3.579 eV |
| ▸ | S6 | — | 0.029 | 3.620 eV |
| ▸ | S7 | — | 0.020 | 3.712 eV |
| ▸ | S8 | — | 0.017 | 4.137 eV |
| ▸ | S9 | — | 0.043 | 4.204 eV |
| ▸ | S10 | — | 0.050 | 4.368 eV |
| ▸ | S11 | — | 0.017 | 4.487 eV |
| ▸ | S12 | — | 0.132 | 4.567 eV |
| ▸ | S13 | — | 0.014 | 4.642 eV |
| ▸ | S14 | — | 0.007 | 4.676 eV |
| ▸ | S15 | — | 0.055 | 4.715 eV |
| ▸ | S16 | — | 0.050 | 4.777 eV |
| ▸ | S17 | — | 0.301 | 4.850 eV |
| ▸ | S18 | — | 0.549 | 4.863 eV |
| ▸ | S19 | — | 0.161 | 4.966 eV |
| ▸ | S20 | — | 0.026 | 5.035 eV |
| ▸ | S21 | — | 0.044 | 5.071 eV |
| ▸ | S22 | — | 0.138 | 5.128 eV |
| ▸ | S23 | — | 0.027 | 5.245 eV |
| ▸ | S24 | — | 0.042 | 5.256 eV |
| ▸ | S25 | — | 0.030 | 5.297 eV |
| ▸ | S26 | — | 0.062 | 5.307 eV |
| ▸ | S27 | — | 0.116 | 5.330 eV |
| ▸ | S28 | — | 0.002 | 5.345 eV |
| ▸ | S29 | — | 0.035 | 5.377 eV |
| ▸ | S30 | — | 0.008 | 5.420 eV |
| ▸ | S31 | — | 0.272 | 5.495 eV |
| ▸ | S32 | — | 0.052 | 5.526 eV |
| ▸ | S33 | — | 0.025 | 5.562 eV |
| ▸ | S34 | — | 0.009 | 5.609 eV |
| ▸ | S35 | — | 0.048 | 5.650 eV |
| ▸ | S36 | — | 0.180 | 5.669 eV |
| ▸ | S37 | — | 0.060 | 5.677 eV |
| ▸ | S38 | — | 0.031 | 5.709 eV |
| ▸ | S39 | — | 0.010 | 5.761 eV |
| ▸ | S40 | — | 0.068 | 5.782 eV |
| ▸ | S41 | — | 0.019 | 5.837 eV |
| ▸ | S42 | — | 0.016 | 5.855 eV |
| ▸ | S43 | — | 0.012 | 5.894 eV |
| ▸ | S44 | — | 0.015 | 5.904 eV |
| ▸ | S45 | — | 0.149 | 5.913 eV |
| ▸ | S46 | — | 0.009 | 5.949 eV |
| ▸ | S47 | — | 0.023 | 5.967 eV |
| ▸ | S48 | — | 0.002 | 6.022 eV |
| ▸ | S49 | — | 0.004 | 6.043 eV |
| ▸ | S50 | — | 0.006 | 6.075 eV |
| ▸ | S51 | — | 0.040 | 6.126 eV |
| ▸ | S52 | — | 0.014 | 6.191 eV |
| ▸ | S53 | — | 0.003 | 6.200 eV |
| ▸ | S54 | — | 0.014 | 6.226 eV |
| ▸ | S55 | — | 0.046 | 6.270 eV |
| ▸ | S56 | — | 0.024 | 6.276 eV |
| ▸ | S57 | — | 0.015 | 6.347 eV |
| ▸ | S58 | — | 0.003 | 6.396 eV |
| ▸ | S59 | — | 0.035 | 6.405 eV |
| ▸ | S60 | — | 0.040 | 6.463 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53779.04
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 09:09:23
Added 2026-09-15 11:36:02
Legacy ID None
System
Full Name 1,2-Bis[(2Z)-3-oxo-2-(3-oxo-1H-indol-2-ylidene)indol-1-yl]ethane-1,2-dione
Short Name oxalylindigo
PubChem CID 129694815
Formula C34H18N4O6
Mass 578.5 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 |
|---|---|---|---|---|---|---|---|
| 2368 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix