TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.153 | 3.388 eV |
| ▸ | S2 | — | 0.019 | 3.671 eV |
| ▸ | S3 | — | 0.020 | 4.240 eV |
| ▸ | S4 | — | 0.145 | 4.338 eV |
| ▸ | S5 | — | 1.232 | 4.464 eV |
| ▸ | S6 | — | 0.168 | 4.544 eV |
| ▸ | S7 | — | 0.010 | 4.851 eV |
| ▸ | S8 | — | 0.034 | 4.908 eV |
| ▸ | S9 | — | 0.127 | 5.005 eV |
| ▸ | S10 | — | 0.379 | 5.266 eV |
| ▸ | S11 | — | 0.109 | 5.309 eV |
| ▸ | S12 | — | 0.027 | 5.523 eV |
| ▸ | S13 | — | 0.403 | 5.710 eV |
| ▸ | S14 | — | 0.048 | 5.804 eV |
| ▸ | S15 | — | 0.210 | 5.906 eV |
| ▸ | S16 | — | 0.436 | 6.088 eV |
| ▸ | S17 | — | 0.055 | 6.109 eV |
| ▸ | S18 | — | 0.246 | 6.177 eV |
| ▸ | S19 | — | 0.011 | 6.208 eV |
| ▸ | S20 | — | 0.224 | 6.347 eV |
| ▸ | S21 | — | 0.008 | 6.382 eV |
| ▸ | S22 | — | 0.177 | 6.408 eV |
| ▸ | S23 | — | 0.038 | 6.502 eV |
| ▸ | S24 | — | 0.040 | 6.573 eV |
| ▸ | S25 | — | 0.040 | 6.672 eV |
| ▸ | S26 | — | 0.001 | 6.713 eV |
| ▸ | S27 | — | 0.006 | 6.753 eV |
| ▸ | S28 | — | 0.073 | 6.863 eV |
| ▸ | S29 | — | 0.012 | 6.872 eV |
| ▸ | S30 | — | 0.068 | 6.894 eV |
| ▸ | S31 | — | 0.040 | 7.030 eV |
| ▸ | S32 | — | 0.016 | 7.044 eV |
| ▸ | S33 | — | 0.108 | 7.056 eV |
| ▸ | S34 | — | 0.162 | 7.074 eV |
| ▸ | S35 | — | 0.121 | 7.121 eV |
| ▸ | S36 | — | 0.007 | 7.145 eV |
| ▸ | S37 | — | 0.158 | 7.162 eV |
| ▸ | S38 | — | 0.121 | 7.195 eV |
| ▸ | S39 | — | 0.016 | 7.235 eV |
| ▸ | S40 | — | 0.026 | 7.237 eV |
| ▸ | S41 | — | 0.064 | 7.303 eV |
| ▸ | S42 | — | 0.007 | 7.373 eV |
| ▸ | S43 | — | 0.023 | 7.407 eV |
| ▸ | S44 | — | 0.060 | 7.437 eV |
| ▸ | S45 | — | 0.067 | 7.499 eV |
| ▸ | S46 | — | 0.004 | 7.526 eV |
| ▸ | S47 | — | 0.001 | 7.556 eV |
| ▸ | S48 | — | 0.184 | 7.576 eV |
| ▸ | S49 | — | 0.097 | 7.591 eV |
| ▸ | S50 | — | 0.012 | 7.604 eV |
| ▸ | S51 | — | 0.041 | 7.627 eV |
| ▸ | S52 | — | 0.000 | 7.640 eV |
| ▸ | S53 | — | 0.020 | 7.663 eV |
| ▸ | S54 | — | 0.001 | 7.712 eV |
| ▸ | S55 | — | 0.053 | 7.733 eV |
| ▸ | S56 | — | 0.002 | 7.804 eV |
| ▸ | S57 | — | 0.043 | 7.821 eV |
| ▸ | S58 | — | 0.014 | 7.829 eV |
| ▸ | S59 | — | 0.007 | 7.845 eV |
| ▸ | S60 | — | 0.009 | 7.875 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33051.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:04:13
Added 2026-09-14 08:11:58
Legacy ID None
System
Full Name 18-Methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-6-carbonitrile
Short Name CID5330734
PubChem CID 5330734
Formula C22H12N4O2
Mass 364.4 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 |
|---|---|---|---|---|---|---|---|
| 1938 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix