TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.000 | 3.078 eV |
| ▸ | S2 | B2 | 0.306 | 3.613 eV |
| ▸ | S3 | A2 | 0.000 | 3.617 eV |
| ▸ | S4 | A1 | 0.060 | 3.888 eV |
| ▸ | S5 | B1 | 0.001 | 4.338 eV |
| ▸ | S6 | A1 | 0.163 | 4.558 eV |
| ▸ | S7 | B2 | 0.133 | 4.659 eV |
| ▸ | S8 | A1 | 0.046 | 4.803 eV |
| ▸ | S9 | B2 | 0.024 | 4.877 eV |
| ▸ | S10 | A2 | 0.000 | 4.884 eV |
| ▸ | S11 | A2 | 0.000 | 5.158 eV |
| ▸ | S12 | B2 | 0.967 | 5.311 eV |
| ▸ | S13 | A1 | 0.033 | 5.331 eV |
| ▸ | S14 | A2 | 0.000 | 5.457 eV |
| ▸ | S15 | B2 | 0.028 | 5.640 eV |
| ▸ | S16 | A1 | 0.017 | 5.818 eV |
| ▸ | S17 | B1 | 0.000 | 5.893 eV |
| ▸ | S18 | A1 | 0.033 | 5.994 eV |
| ▸ | S19 | B1 | 0.000 | 6.058 eV |
| ▸ | S20 | A2 | 0.000 | 6.071 eV |
| ▸ | S21 | B2 | 0.678 | 6.139 eV |
| ▸ | S22 | B2 | 0.061 | 6.200 eV |
| ▸ | S23 | B1 | 0.000 | 6.514 eV |
| ▸ | S24 | A1 | 0.011 | 6.516 eV |
| ▸ | S25 | B2 | 0.001 | 6.551 eV |
| ▸ | S26 | A1 | 0.068 | 6.712 eV |
| ▸ | S27 | B2 | 0.047 | 6.767 eV |
| ▸ | S28 | A1 | 0.070 | 6.836 eV |
| ▸ | S29 | B1 | 0.000 | 6.844 eV |
| ▸ | S30 | A1 | 0.032 | 6.985 eV |
| ▸ | S31 | A2 | 0.000 | 7.017 eV |
| ▸ | S32 | B1 | 0.011 | 7.051 eV |
| ▸ | S33 | B1 | 0.003 | 7.116 eV |
| ▸ | S34 | B2 | 0.211 | 7.177 eV |
| ▸ | S35 | A2 | 0.000 | 7.225 eV |
| ▸ | S36 | B1 | 0.000 | 7.244 eV |
| ▸ | S37 | B1 | 0.000 | 7.312 eV |
| ▸ | S38 | A1 | 0.071 | 7.352 eV |
| ▸ | S39 | A1 | 0.030 | 7.415 eV |
| ▸ | S40 | B2 | 0.000 | 7.445 eV |
| ▸ | S41 | A2 | 0.000 | 7.516 eV |
| ▸ | S42 | A2 | 0.000 | 7.528 eV |
| ▸ | S43 | B1 | 0.000 | 7.546 eV |
| ▸ | S44 | B2 | 0.193 | 7.576 eV |
| ▸ | S45 | A2 | 0.000 | 7.582 eV |
| ▸ | S46 | A1 | 0.252 | 7.709 eV |
| ▸ | S47 | B2 | 0.076 | 7.731 eV |
| ▸ | S48 | A2 | 0.000 | 7.834 eV |
| ▸ | S49 | B1 | 0.003 | 7.899 eV |
| ▸ | S50 | A2 | 0.000 | 7.905 eV |
| ▸ | S51 | A1 | 0.874 | 7.980 eV |
| ▸ | S52 | B1 | 0.006 | 7.999 eV |
| ▸ | S53 | A2 | 0.000 | 8.019 eV |
| ▸ | S54 | A1 | 0.023 | 8.023 eV |
| ▸ | S55 | B2 | 0.004 | 8.024 eV |
| ▸ | S56 | A1 | 0.131 | 8.070 eV |
| ▸ | S57 | A2 | 0.000 | 8.088 eV |
| ▸ | S58 | B2 | 0.318 | 8.109 eV |
| ▸ | S59 | B2 | 0.001 | 8.229 eV |
| ▸ | S60 | B2 | 0.036 | 8.242 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29952.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:56:29
Added 2026-09-10 20:37:14
Legacy ID None
System
Full Name Pyrazino[1,2-a:4,3-a']diindole-6,7,13,14-tetrone
Short Name CID14740880
PubChem CID 14740880
Formula C18H8N2O4
Mass 316.3 u
Point Group C2v
Orientation yz
Aliases 10,13-diazapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1,4,6,8,14,16,18-heptaene-3,11,12,20-tetrone
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 |
|---|---|---|---|---|---|---|---|
| 1493 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix