TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.151 | 3.364 eV |
| ▸ | S2 | — | 0.030 | 3.629 eV |
| ▸ | S3 | — | 0.024 | 4.194 eV |
| ▸ | S4 | — | 0.004 | 4.263 eV |
| ▸ | S5 | — | 0.324 | 4.590 eV |
| ▸ | S6 | — | 0.886 | 4.639 eV |
| ▸ | S7 | — | 0.050 | 4.864 eV |
| ▸ | S8 | — | 0.095 | 4.943 eV |
| ▸ | S9 | — | 0.253 | 5.010 eV |
| ▸ | S10 | — | 0.003 | 5.108 eV |
| ▸ | S11 | — | 0.081 | 5.348 eV |
| ▸ | S12 | — | 0.144 | 5.526 eV |
| ▸ | S13 | — | 0.015 | 5.714 eV |
| ▸ | S14 | — | 0.637 | 5.775 eV |
| ▸ | S15 | — | 0.441 | 6.086 eV |
| ▸ | S16 | — | 0.288 | 6.123 eV |
| ▸ | S17 | — | 0.109 | 6.133 eV |
| ▸ | S18 | — | 0.065 | 6.177 eV |
| ▸ | S19 | — | 0.014 | 6.349 eV |
| ▸ | S20 | — | 0.161 | 6.391 eV |
| ▸ | S21 | — | 0.062 | 6.515 eV |
| ▸ | S22 | — | 0.043 | 6.532 eV |
| ▸ | S23 | — | 0.160 | 6.573 eV |
| ▸ | S24 | — | 0.045 | 6.627 eV |
| ▸ | S25 | — | 0.010 | 6.684 eV |
| ▸ | S26 | — | 0.035 | 6.737 eV |
| ▸ | S27 | — | 0.014 | 6.772 eV |
| ▸ | S28 | — | 0.007 | 6.797 eV |
| ▸ | S29 | — | 0.070 | 6.860 eV |
| ▸ | S30 | — | 0.050 | 6.873 eV |
| ▸ | S31 | — | 0.046 | 6.992 eV |
| ▸ | S32 | — | 0.018 | 7.034 eV |
| ▸ | S33 | — | 0.012 | 7.051 eV |
| ▸ | S34 | — | 0.107 | 7.112 eV |
| ▸ | S35 | — | 0.077 | 7.179 eV |
| ▸ | S36 | — | 0.035 | 7.205 eV |
| ▸ | S37 | — | 0.191 | 7.219 eV |
| ▸ | S38 | — | 0.043 | 7.277 eV |
| ▸ | S39 | — | 0.014 | 7.313 eV |
| ▸ | S40 | — | 0.115 | 7.354 eV |
| ▸ | S41 | — | 0.199 | 7.365 eV |
| ▸ | S42 | — | 0.072 | 7.368 eV |
| ▸ | S43 | — | 0.015 | 7.426 eV |
| ▸ | S44 | — | 0.009 | 7.438 eV |
| ▸ | S45 | — | 0.017 | 7.458 eV |
| ▸ | S46 | — | 0.077 | 7.502 eV |
| ▸ | S47 | — | 0.003 | 7.519 eV |
| ▸ | S48 | — | 0.022 | 7.574 eV |
| ▸ | S49 | — | 0.013 | 7.603 eV |
| ▸ | S50 | — | 0.064 | 7.618 eV |
| ▸ | S51 | — | 0.035 | 7.691 eV |
| ▸ | S52 | — | 0.003 | 7.748 eV |
| ▸ | S53 | — | 0.001 | 7.753 eV |
| ▸ | S54 | — | 0.007 | 7.765 eV |
| ▸ | S55 | — | 0.029 | 7.786 eV |
| ▸ | S56 | — | 0.035 | 7.828 eV |
| ▸ | S57 | — | 0.008 | 7.841 eV |
| ▸ | S58 | — | 0.155 | 7.862 eV |
| ▸ | S59 | — | 0.023 | 7.871 eV |
| ▸ | S60 | — | 0.090 | 7.890 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33658.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:36:45
Added 2026-09-14 08:14:23
Legacy ID None
System
Full Name 5-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 CID5330745
PubChem CID 5330745
Formula C22H15N3O3
Mass 369.4 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 |
|---|---|---|---|---|---|---|---|
| 1944 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix