TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.135 | 3.376 eV |
| ▸ | S2 | — | 0.029 | 3.611 eV |
| ▸ | S3 | — | 0.001 | 4.266 eV |
| ▸ | S4 | — | 0.044 | 4.274 eV |
| ▸ | S5 | — | 0.810 | 4.572 eV |
| ▸ | S6 | — | 0.522 | 4.604 eV |
| ▸ | S7 | — | 0.025 | 4.848 eV |
| ▸ | S8 | — | 0.075 | 4.941 eV |
| ▸ | S9 | — | 0.117 | 5.036 eV |
| ▸ | S10 | — | 0.298 | 5.173 eV |
| ▸ | S11 | — | 0.035 | 5.348 eV |
| ▸ | S12 | — | 0.078 | 5.515 eV |
| ▸ | S13 | — | 0.144 | 5.776 eV |
| ▸ | S14 | — | 0.292 | 5.879 eV |
| ▸ | S15 | — | 0.069 | 6.059 eV |
| ▸ | S16 | — | 0.147 | 6.087 eV |
| ▸ | S17 | — | 0.233 | 6.143 eV |
| ▸ | S18 | — | 0.207 | 6.218 eV |
| ▸ | S19 | — | 0.378 | 6.292 eV |
| ▸ | S20 | — | 0.021 | 6.342 eV |
| ▸ | S21 | — | 0.227 | 6.452 eV |
| ▸ | S22 | — | 0.086 | 6.476 eV |
| ▸ | S23 | — | 0.090 | 6.532 eV |
| ▸ | S24 | — | 0.034 | 6.575 eV |
| ▸ | S25 | — | 0.020 | 6.689 eV |
| ▸ | S26 | — | 0.057 | 6.780 eV |
| ▸ | S27 | — | 0.096 | 6.822 eV |
| ▸ | S28 | — | 0.020 | 6.848 eV |
| ▸ | S29 | — | 0.010 | 6.959 eV |
| ▸ | S30 | — | 0.005 | 6.983 eV |
| ▸ | S31 | — | 0.020 | 7.032 eV |
| ▸ | S32 | — | 0.086 | 7.074 eV |
| ▸ | S33 | — | 0.059 | 7.102 eV |
| ▸ | S34 | — | 0.268 | 7.176 eV |
| ▸ | S35 | — | 0.026 | 7.218 eV |
| ▸ | S36 | — | 0.004 | 7.222 eV |
| ▸ | S37 | — | 0.052 | 7.274 eV |
| ▸ | S38 | — | 0.150 | 7.295 eV |
| ▸ | S39 | — | 0.090 | 7.348 eV |
| ▸ | S40 | — | 0.091 | 7.381 eV |
| ▸ | S41 | — | 0.005 | 7.395 eV |
| ▸ | S42 | — | 0.006 | 7.419 eV |
| ▸ | S43 | — | 0.006 | 7.439 eV |
| ▸ | S44 | — | 0.015 | 7.465 eV |
| ▸ | S45 | — | 0.057 | 7.474 eV |
| ▸ | S46 | — | 0.142 | 7.492 eV |
| ▸ | S47 | — | 0.009 | 7.521 eV |
| ▸ | S48 | — | 0.026 | 7.564 eV |
| ▸ | S49 | — | 0.037 | 7.589 eV |
| ▸ | S50 | — | 0.003 | 7.622 eV |
| ▸ | S51 | — | 0.002 | 7.684 eV |
| ▸ | S52 | — | 0.005 | 7.725 eV |
| ▸ | S53 | — | 0.017 | 7.734 eV |
| ▸ | S54 | — | 0.125 | 7.789 eV |
| ▸ | S55 | — | 0.012 | 7.812 eV |
| ▸ | S56 | — | 0.019 | 7.827 eV |
| ▸ | S57 | — | 0.025 | 7.842 eV |
| ▸ | S58 | — | 0.052 | 7.857 eV |
| ▸ | S59 | — | 0.044 | 7.865 eV |
| ▸ | S60 | — | 0.020 | 7.892 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31611.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:47:22
Added 2026-09-14 08:10:23
Legacy ID None
System
Full Name 7,18-Dimethyl-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-12,14-dione
Short Name CID5330729
PubChem CID 5330729
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 |
|---|---|---|---|---|---|---|---|
| 1934 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix