TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.511 | 4.209 eV |
| ▸ | S2 | — | 0.257 | 4.408 eV |
| ▸ | S3 | — | 0.188 | 4.908 eV |
| ▸ | S4 | — | 0.012 | 4.967 eV |
| ▸ | S5 | — | 0.172 | 5.173 eV |
| ▸ | S6 | — | 0.434 | 5.278 eV |
| ▸ | S7 | — | 0.400 | 5.509 eV |
| ▸ | S8 | — | 0.153 | 5.685 eV |
| ▸ | S9 | — | 0.038 | 5.882 eV |
| ▸ | S10 | — | 0.428 | 5.945 eV |
| ▸ | S11 | — | 0.090 | 5.998 eV |
| ▸ | S12 | — | 0.124 | 6.116 eV |
| ▸ | S13 | — | 0.096 | 6.235 eV |
| ▸ | S14 | — | 0.114 | 6.252 eV |
| ▸ | S15 | — | 0.024 | 6.278 eV |
| ▸ | S16 | — | 0.107 | 6.297 eV |
| ▸ | S17 | — | 0.341 | 6.393 eV |
| ▸ | S18 | — | 0.011 | 6.448 eV |
| ▸ | S19 | — | 0.005 | 6.504 eV |
| ▸ | S20 | — | 0.037 | 6.623 eV |
| ▸ | S21 | — | 0.052 | 6.683 eV |
| ▸ | S22 | — | 0.010 | 6.708 eV |
| ▸ | S23 | — | 0.011 | 6.723 eV |
| ▸ | S24 | — | 0.109 | 6.749 eV |
| ▸ | S25 | — | 0.014 | 6.849 eV |
| ▸ | S26 | — | 0.003 | 6.877 eV |
| ▸ | S27 | — | 0.002 | 6.973 eV |
| ▸ | S28 | — | 0.027 | 7.009 eV |
| ▸ | S29 | — | 0.017 | 7.060 eV |
| ▸ | S30 | — | 0.131 | 7.144 eV |
| ▸ | S31 | — | 0.000 | 7.165 eV |
| ▸ | S32 | — | 0.007 | 7.196 eV |
| ▸ | S33 | — | 0.010 | 7.248 eV |
| ▸ | S34 | — | 0.057 | 7.279 eV |
| ▸ | S35 | — | 0.032 | 7.291 eV |
| ▸ | S36 | — | 0.071 | 7.329 eV |
| ▸ | S37 | — | 0.150 | 7.361 eV |
| ▸ | S38 | — | 0.030 | 7.380 eV |
| ▸ | S39 | — | 0.183 | 7.413 eV |
| ▸ | S40 | — | 0.054 | 7.439 eV |
| ▸ | S41 | — | 0.051 | 7.470 eV |
| ▸ | S42 | — | 0.164 | 7.492 eV |
| ▸ | S43 | — | 0.040 | 7.541 eV |
| ▸ | S44 | — | 0.097 | 7.571 eV |
| ▸ | S45 | — | 0.131 | 7.593 eV |
| ▸ | S46 | — | 0.034 | 7.641 eV |
| ▸ | S47 | — | 0.063 | 7.652 eV |
| ▸ | S48 | — | 0.117 | 7.684 eV |
| ▸ | S49 | — | 0.011 | 7.713 eV |
| ▸ | S50 | — | 0.017 | 7.736 eV |
| ▸ | S51 | — | 0.009 | 7.750 eV |
| ▸ | S52 | — | 0.007 | 7.776 eV |
| ▸ | S53 | — | 0.012 | 7.792 eV |
| ▸ | S54 | — | 0.089 | 7.806 eV |
| ▸ | S55 | — | 0.023 | 7.816 eV |
| ▸ | S56 | — | 0.036 | 7.845 eV |
| ▸ | S57 | — | 0.009 | 7.873 eV |
| ▸ | S58 | — | 0.064 | 7.876 eV |
| ▸ | S59 | — | 0.001 | 7.926 eV |
| ▸ | S60 | — | 0.136 | 7.954 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31206.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:44:17
Added 2026-09-14 07:56:41
Legacy ID None
System
Full Name 20-Methoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one
Short Name CID24971429
PubChem CID 24971429
Formula C23H18N2O2
Mass 354.4 u
Point Group C1
Orientation xy
Aliases 20-Methoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
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 |
|---|---|---|---|---|---|---|---|
| 1905 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix