TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.149 | 3.327 eV |
| ▸ | S2 | — | 0.020 | 3.615 eV |
| ▸ | S3 | — | 0.010 | 4.283 eV |
| ▸ | S4 | — | 0.161 | 4.397 eV |
| ▸ | S5 | — | 1.029 | 4.493 eV |
| ▸ | S6 | — | 0.243 | 4.576 eV |
| ▸ | S7 | — | 0.133 | 4.697 eV |
| ▸ | S8 | — | 0.058 | 4.942 eV |
| ▸ | S9 | — | 0.044 | 5.054 eV |
| ▸ | S10 | — | 0.127 | 5.227 eV |
| ▸ | S11 | — | 0.230 | 5.262 eV |
| ▸ | S12 | — | 0.017 | 5.510 eV |
| ▸ | S13 | — | 0.308 | 5.678 eV |
| ▸ | S14 | — | 0.145 | 5.756 eV |
| ▸ | S15 | — | 0.067 | 5.932 eV |
| ▸ | S16 | — | 0.020 | 6.004 eV |
| ▸ | S17 | — | 0.393 | 6.139 eV |
| ▸ | S18 | — | 0.301 | 6.191 eV |
| ▸ | S19 | — | 0.413 | 6.299 eV |
| ▸ | S20 | — | 0.011 | 6.410 eV |
| ▸ | S21 | — | 0.001 | 6.490 eV |
| ▸ | S22 | — | 0.005 | 6.523 eV |
| ▸ | S23 | — | 0.033 | 6.572 eV |
| ▸ | S24 | — | 0.179 | 6.633 eV |
| ▸ | S25 | — | 0.014 | 6.673 eV |
| ▸ | S26 | — | 0.168 | 6.732 eV |
| ▸ | S27 | — | 0.074 | 6.761 eV |
| ▸ | S28 | — | 0.082 | 6.834 eV |
| ▸ | S29 | — | 0.027 | 6.840 eV |
| ▸ | S30 | — | 0.011 | 6.964 eV |
| ▸ | S31 | — | 0.002 | 6.979 eV |
| ▸ | S32 | — | 0.039 | 7.002 eV |
| ▸ | S33 | — | 0.027 | 7.020 eV |
| ▸ | S34 | — | 0.058 | 7.127 eV |
| ▸ | S35 | — | 0.424 | 7.181 eV |
| ▸ | S36 | — | 0.033 | 7.188 eV |
| ▸ | S37 | — | 0.063 | 7.224 eV |
| ▸ | S38 | — | 0.010 | 7.236 eV |
| ▸ | S39 | — | 0.004 | 7.262 eV |
| ▸ | S40 | — | 0.017 | 7.290 eV |
| ▸ | S41 | — | 0.108 | 7.340 eV |
| ▸ | S42 | — | 0.003 | 7.394 eV |
| ▸ | S43 | — | 0.003 | 7.414 eV |
| ▸ | S44 | — | 0.008 | 7.437 eV |
| ▸ | S45 | — | 0.011 | 7.447 eV |
| ▸ | S46 | — | 0.015 | 7.467 eV |
| ▸ | S47 | — | 0.018 | 7.483 eV |
| ▸ | S48 | — | 0.026 | 7.521 eV |
| ▸ | S49 | — | 0.174 | 7.537 eV |
| ▸ | S50 | — | 0.079 | 7.555 eV |
| ▸ | S51 | — | 0.010 | 7.654 eV |
| ▸ | S52 | — | 0.041 | 7.656 eV |
| ▸ | S53 | — | 0.007 | 7.683 eV |
| ▸ | S54 | — | 0.008 | 7.730 eV |
| ▸ | S55 | — | 0.104 | 7.770 eV |
| ▸ | S56 | — | 0.012 | 7.771 eV |
| ▸ | S57 | — | 0.036 | 7.799 eV |
| ▸ | S58 | — | 0.046 | 7.803 eV |
| ▸ | S59 | — | 0.003 | 7.809 eV |
| ▸ | S60 | — | 0.001 | 7.832 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33658.30
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:28:53
Added 2026-09-14 08:13:34
Legacy ID None
System
Full Name 6-Methoxy-18-methyl-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 CID5330740
PubChem CID 5330740
Formula C22H15N3O3
Mass 369.4 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1942 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix