TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.179 | 2.954 eV |
| ▸ | S2 | — | 0.178 | 3.125 eV |
| ▸ | S3 | — | 0.015 | 3.551 eV |
| ▸ | S4 | — | 0.009 | 3.643 eV |
| ▸ | S5 | — | 0.083 | 4.337 eV |
| ▸ | S6 | — | 0.106 | 4.717 eV |
| ▸ | S7 | — | 0.109 | 4.833 eV |
| ▸ | S8 | — | 0.654 | 4.909 eV |
| ▸ | S9 | — | 0.050 | 5.165 eV |
| ▸ | S10 | — | 0.413 | 5.382 eV |
| ▸ | S11 | — | 0.021 | 5.538 eV |
| ▸ | S12 | — | 0.024 | 5.553 eV |
| ▸ | S13 | — | 0.115 | 5.631 eV |
| ▸ | S14 | — | 0.010 | 5.829 eV |
| ▸ | S15 | — | 0.077 | 5.978 eV |
| ▸ | S16 | — | 0.066 | 6.007 eV |
| ▸ | S17 | — | 0.012 | 6.040 eV |
| ▸ | S18 | — | 0.083 | 6.117 eV |
| ▸ | S19 | — | 0.051 | 6.359 eV |
| ▸ | S20 | — | 0.016 | 6.424 eV |
| ▸ | S21 | — | 0.021 | 6.529 eV |
| ▸ | S22 | — | 0.154 | 6.595 eV |
| ▸ | S23 | — | 0.024 | 6.713 eV |
| ▸ | S24 | — | 0.001 | 6.756 eV |
| ▸ | S25 | — | 0.020 | 6.816 eV |
| ▸ | S26 | — | 0.035 | 6.908 eV |
| ▸ | S27 | — | 0.012 | 6.925 eV |
| ▸ | S28 | — | 0.056 | 7.007 eV |
| ▸ | S29 | — | 0.053 | 7.034 eV |
| ▸ | S30 | — | 0.009 | 7.044 eV |
| ▸ | S31 | — | 0.022 | 7.107 eV |
| ▸ | S32 | — | 0.406 | 7.143 eV |
| ▸ | S33 | — | 0.038 | 7.175 eV |
| ▸ | S34 | — | 0.005 | 7.209 eV |
| ▸ | S35 | — | 0.065 | 7.259 eV |
| ▸ | S36 | — | 0.056 | 7.316 eV |
| ▸ | S37 | — | 0.069 | 7.364 eV |
| ▸ | S38 | — | 0.004 | 7.410 eV |
| ▸ | S39 | — | 0.104 | 7.473 eV |
| ▸ | S40 | — | 0.006 | 7.524 eV |
| ▸ | S41 | — | 0.029 | 7.553 eV |
| ▸ | S42 | — | 0.039 | 7.619 eV |
| ▸ | S43 | — | 0.357 | 7.638 eV |
| ▸ | S44 | — | 0.110 | 7.649 eV |
| ▸ | S45 | — | 0.191 | 7.695 eV |
| ▸ | S46 | — | 0.028 | 7.727 eV |
| ▸ | S47 | — | 0.144 | 7.745 eV |
| ▸ | S48 | — | 0.036 | 7.773 eV |
| ▸ | S49 | — | 0.004 | 7.815 eV |
| ▸ | S50 | — | 0.053 | 7.843 eV |
| ▸ | S51 | — | 0.005 | 7.860 eV |
| ▸ | S52 | — | 0.011 | 7.914 eV |
| ▸ | S53 | — | 0.120 | 7.969 eV |
| ▸ | S54 | — | 0.042 | 7.988 eV |
| ▸ | S55 | — | 0.005 | 8.022 eV |
| ▸ | S56 | — | 0.007 | 8.028 eV |
| ▸ | S57 | — | 0.011 | 8.083 eV |
| ▸ | S58 | — | 0.126 | 8.087 eV |
| ▸ | S59 | — | 0.012 | 8.096 eV |
| ▸ | S60 | — | 0.012 | 8.111 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26959.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:48:07
Added 2026-09-10 20:51:55
Legacy ID None
System
Full Name 11-Methylidene-10,13-diazapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1,4,6,8,14,16,18-heptaene-3,20-dione
Short Name CID71818776
PubChem CID 71818776
Formula C19H12N2O2
Mass 300.3 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 |
|---|---|---|---|---|---|---|---|
| 1547 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix