TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.206 | 2.959 eV |
| ▸ | S2 | B | 0.176 | 3.119 eV |
| ▸ | S3 | A | 0.009 | 3.585 eV |
| ▸ | S4 | A | 0.029 | 3.653 eV |
| ▸ | S5 | A | 0.055 | 4.312 eV |
| ▸ | S6 | B | 0.088 | 4.834 eV |
| ▸ | S7 | B | 0.714 | 4.900 eV |
| ▸ | S8 | A | 0.065 | 5.153 eV |
| ▸ | S9 | B | 0.522 | 5.329 eV |
| ▸ | S10 | B | 0.014 | 5.517 eV |
| ▸ | S11 | A | 0.001 | 5.562 eV |
| ▸ | S12 | A | 0.001 | 5.604 eV |
| ▸ | S13 | B | 0.006 | 5.766 eV |
| ▸ | S14 | B | 0.003 | 6.025 eV |
| ▸ | S15 | A | 0.015 | 6.034 eV |
| ▸ | S16 | B | 0.176 | 6.227 eV |
| ▸ | S17 | A | 0.000 | 6.458 eV |
| ▸ | S18 | B | 0.012 | 6.537 eV |
| ▸ | S19 | A | 0.003 | 6.572 eV |
| ▸ | S20 | B | 0.001 | 6.724 eV |
| ▸ | S21 | B | 0.011 | 6.748 eV |
| ▸ | S22 | A | 0.000 | 6.753 eV |
| ▸ | S23 | A | 0.066 | 6.798 eV |
| ▸ | S24 | A | 0.001 | 6.884 eV |
| ▸ | S25 | B | 0.000 | 6.898 eV |
| ▸ | S26 | A | 0.015 | 6.958 eV |
| ▸ | S27 | B | 0.018 | 7.040 eV |
| ▸ | S28 | B | 0.930 | 7.061 eV |
| ▸ | S29 | A | 0.000 | 7.082 eV |
| ▸ | S30 | A | 0.005 | 7.118 eV |
| ▸ | S31 | A | 0.002 | 7.148 eV |
| ▸ | S32 | B | 0.000 | 7.187 eV |
| ▸ | S33 | B | 0.003 | 7.235 eV |
| ▸ | S34 | A | 0.006 | 7.361 eV |
| ▸ | S35 | A | 0.000 | 7.404 eV |
| ▸ | S36 | A | 0.034 | 7.423 eV |
| ▸ | S37 | B | 0.001 | 7.500 eV |
| ▸ | S38 | B | 0.004 | 7.548 eV |
| ▸ | S39 | A | 0.007 | 7.558 eV |
| ▸ | S40 | B | 0.001 | 7.632 eV |
| ▸ | S41 | B | 0.017 | 7.666 eV |
| ▸ | S42 | B | 0.002 | 7.739 eV |
| ▸ | S43 | A | 0.667 | 7.779 eV |
| ▸ | S44 | A | 0.456 | 7.797 eV |
| ▸ | S45 | B | 0.000 | 7.846 eV |
| ▸ | S46 | B | 0.001 | 7.931 eV |
| ▸ | S47 | B | 0.011 | 7.975 eV |
| ▸ | S48 | A | 0.042 | 7.991 eV |
| ▸ | S49 | A | 0.008 | 8.014 eV |
| ▸ | S50 | A | 0.028 | 8.026 eV |
| ▸ | S51 | A | 0.018 | 8.062 eV |
| ▸ | S52 | B | 0.009 | 8.077 eV |
| ▸ | S53 | B | 0.053 | 8.085 eV |
| ▸ | S54 | B | 0.063 | 8.107 eV |
| ▸ | S55 | B | 0.024 | 8.155 eV |
| ▸ | S56 | B | 0.159 | 8.177 eV |
| ▸ | S57 | A | 0.001 | 8.178 eV |
| ▸ | S58 | A | 0.066 | 8.187 eV |
| ▸ | S59 | A | 0.010 | 8.214 eV |
| ▸ | S60 | A | 0.001 | 8.238 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25923.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:08:43
Added 2026-09-10 20:37:31
Legacy ID None
System
Full Name 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 CID14740884
PubChem CID 14740884
Formula C18H12N2O2
Mass 288.3 u
Point Group C2
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1494 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix