TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.125 | 3.376 eV |
| ▸ | S2 | — | 0.033 | 3.615 eV |
| ▸ | S3 | — | 0.003 | 4.236 eV |
| ▸ | S4 | — | 0.046 | 4.338 eV |
| ▸ | S5 | — | 0.842 | 4.556 eV |
| ▸ | S6 | — | 0.389 | 4.600 eV |
| ▸ | S7 | — | 0.017 | 4.848 eV |
| ▸ | S8 | — | 0.076 | 4.931 eV |
| ▸ | S9 | — | 0.108 | 5.074 eV |
| ▸ | S10 | — | 0.331 | 5.202 eV |
| ▸ | S11 | — | 0.042 | 5.356 eV |
| ▸ | S12 | — | 0.035 | 5.537 eV |
| ▸ | S13 | — | 0.222 | 5.812 eV |
| ▸ | S14 | — | 0.141 | 5.861 eV |
| ▸ | S15 | — | 0.416 | 6.065 eV |
| ▸ | S16 | — | 0.165 | 6.108 eV |
| ▸ | S17 | — | 0.009 | 6.135 eV |
| ▸ | S18 | — | 0.402 | 6.262 eV |
| ▸ | S19 | — | 0.148 | 6.327 eV |
| ▸ | S20 | — | 0.029 | 6.408 eV |
| ▸ | S21 | — | 0.034 | 6.484 eV |
| ▸ | S22 | — | 0.021 | 6.513 eV |
| ▸ | S23 | — | 0.306 | 6.565 eV |
| ▸ | S24 | — | 0.003 | 6.640 eV |
| ▸ | S25 | — | 0.056 | 6.687 eV |
| ▸ | S26 | — | 0.122 | 6.801 eV |
| ▸ | S27 | — | 0.029 | 6.886 eV |
| ▸ | S28 | — | 0.014 | 6.906 eV |
| ▸ | S29 | — | 0.007 | 6.971 eV |
| ▸ | S30 | — | 0.003 | 6.995 eV |
| ▸ | S31 | — | 0.071 | 7.072 eV |
| ▸ | S32 | — | 0.014 | 7.095 eV |
| ▸ | S33 | — | 0.195 | 7.121 eV |
| ▸ | S34 | — | 0.003 | 7.224 eV |
| ▸ | S35 | — | 0.060 | 7.243 eV |
| ▸ | S36 | — | 0.238 | 7.256 eV |
| ▸ | S37 | — | 0.026 | 7.298 eV |
| ▸ | S38 | — | 0.066 | 7.357 eV |
| ▸ | S39 | — | 0.001 | 7.400 eV |
| ▸ | S40 | — | 0.030 | 7.405 eV |
| ▸ | S41 | — | 0.014 | 7.407 eV |
| ▸ | S42 | — | 0.040 | 7.430 eV |
| ▸ | S43 | — | 0.008 | 7.471 eV |
| ▸ | S44 | — | 0.065 | 7.478 eV |
| ▸ | S45 | — | 0.112 | 7.506 eV |
| ▸ | S46 | — | 0.022 | 7.537 eV |
| ▸ | S47 | — | 0.019 | 7.567 eV |
| ▸ | S48 | — | 0.016 | 7.623 eV |
| ▸ | S49 | — | 0.031 | 7.631 eV |
| ▸ | S50 | — | 0.003 | 7.665 eV |
| ▸ | S51 | — | 0.002 | 7.722 eV |
| ▸ | S52 | — | 0.004 | 7.759 eV |
| ▸ | S53 | — | 0.048 | 7.784 eV |
| ▸ | S54 | — | 0.005 | 7.796 eV |
| ▸ | S55 | — | 0.051 | 7.835 eV |
| ▸ | S56 | — | 0.019 | 7.855 eV |
| ▸ | S57 | — | 0.185 | 7.879 eV |
| ▸ | S58 | — | 0.016 | 7.918 eV |
| ▸ | S59 | — | 0.035 | 7.931 eV |
| ▸ | S60 | — | 0.011 | 7.964 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31611.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:46:22
Added 2026-09-14 08:08:51
Legacy ID None
System
Full Name 18-Ethyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
Short Name CID5330721
PubChem CID 5330721
Formula C22H15N3O2
Mass 353.4 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 |
|---|---|---|---|---|---|---|---|
| 1930 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix