TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.149 | 3.236 eV |
| ▸ | S2 | A' | 0.037 | 3.549 eV |
| ▸ | S3 | A" | 0.000 | 4.339 eV |
| ▸ | S4 | A' | 0.030 | 4.349 eV |
| ▸ | S5 | A' | 1.202 | 4.517 eV |
| ▸ | S6 | A' | 0.065 | 4.530 eV |
| ▸ | S7 | A' | 0.221 | 4.663 eV |
| ▸ | S8 | A" | 0.000 | 5.026 eV |
| ▸ | S9 | A' | 0.029 | 5.094 eV |
| ▸ | S10 | A' | 0.305 | 5.233 eV |
| ▸ | S11 | A' | 0.020 | 5.267 eV |
| ▸ | S12 | A' | 0.074 | 5.608 eV |
| ▸ | S13 | A' | 0.192 | 5.738 eV |
| ▸ | S14 | A' | 0.339 | 5.785 eV |
| ▸ | S15 | A' | 0.143 | 5.997 eV |
| ▸ | S16 | A" | 0.000 | 6.024 eV |
| ▸ | S17 | A' | 0.648 | 6.205 eV |
| ▸ | S18 | A' | 0.341 | 6.281 eV |
| ▸ | S19 | A' | 0.307 | 6.367 eV |
| ▸ | S20 | A" | 0.000 | 6.411 eV |
| ▸ | S21 | A' | 0.015 | 6.612 eV |
| ▸ | S22 | A' | 0.010 | 6.660 eV |
| ▸ | S23 | A' | 0.169 | 6.693 eV |
| ▸ | S24 | A' | 0.113 | 6.782 eV |
| ▸ | S25 | A" | 0.000 | 6.788 eV |
| ▸ | S26 | A" | 0.009 | 6.842 eV |
| ▸ | S27 | A" | 0.008 | 6.879 eV |
| ▸ | S28 | A' | 0.126 | 6.906 eV |
| ▸ | S29 | A" | 0.005 | 6.989 eV |
| ▸ | S30 | A' | 0.006 | 7.043 eV |
| ▸ | S31 | A' | 0.091 | 7.086 eV |
| ▸ | S32 | A" | 0.000 | 7.123 eV |
| ▸ | S33 | A" | 0.000 | 7.192 eV |
| ▸ | S34 | A" | 0.004 | 7.223 eV |
| ▸ | S35 | A' | 0.074 | 7.224 eV |
| ▸ | S36 | A" | 0.001 | 7.252 eV |
| ▸ | S37 | A' | 0.558 | 7.262 eV |
| ▸ | S38 | A' | 0.012 | 7.316 eV |
| ▸ | S39 | A" | 0.000 | 7.321 eV |
| ▸ | S40 | A' | 0.128 | 7.335 eV |
| ▸ | S41 | A" | 0.002 | 7.425 eV |
| ▸ | S42 | A' | 0.002 | 7.442 eV |
| ▸ | S43 | A" | 0.001 | 7.447 eV |
| ▸ | S44 | A" | 0.000 | 7.460 eV |
| ▸ | S45 | A" | 0.002 | 7.470 eV |
| ▸ | S46 | A" | 0.000 | 7.549 eV |
| ▸ | S47 | A" | 0.000 | 7.621 eV |
| ▸ | S48 | A' | 0.355 | 7.628 eV |
| ▸ | S49 | A" | 0.000 | 7.677 eV |
| ▸ | S50 | A" | 0.000 | 7.706 eV |
| ▸ | S51 | A' | 0.010 | 7.720 eV |
| ▸ | S52 | A" | 0.004 | 7.755 eV |
| ▸ | S53 | A' | 0.058 | 7.758 eV |
| ▸ | S54 | A" | 0.000 | 7.791 eV |
| ▸ | S55 | A" | 0.000 | 7.799 eV |
| ▸ | S56 | A' | 0.055 | 7.823 eV |
| ▸ | S57 | A" | 0.001 | 7.848 eV |
| ▸ | S58 | A" | 0.000 | 7.859 eV |
| ▸ | S59 | A" | 0.000 | 7.874 eV |
| ▸ | S60 | A' | 0.084 | 7.888 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32589.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:45:50
Added 2026-09-14 08:13:11
Legacy ID None
System
Full Name 6-Methoxy-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 CID5330739
PubChem CID 5330739
Formula C21H13N3O3
Mass 355.4 u
Point Group Cs
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1941 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix