TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.135 | 3.411 eV |
| ▸ | S2 | — | 0.031 | 3.639 eV |
| ▸ | S3 | — | 0.009 | 4.281 eV |
| ▸ | S4 | — | 0.076 | 4.368 eV |
| ▸ | S5 | — | 0.833 | 4.610 eV |
| ▸ | S6 | — | 0.475 | 4.621 eV |
| ▸ | S7 | — | 0.004 | 4.911 eV |
| ▸ | S8 | — | 0.079 | 4.958 eV |
| ▸ | S9 | — | 0.169 | 5.117 eV |
| ▸ | S10 | — | 0.357 | 5.253 eV |
| ▸ | S11 | — | 0.055 | 5.375 eV |
| ▸ | S12 | — | 0.122 | 5.596 eV |
| ▸ | S13 | — | 0.091 | 5.815 eV |
| ▸ | S14 | — | 0.168 | 5.875 eV |
| ▸ | S15 | — | 0.377 | 5.953 eV |
| ▸ | S16 | — | 0.006 | 6.078 eV |
| ▸ | S17 | — | 0.012 | 6.105 eV |
| ▸ | S18 | — | 0.459 | 6.242 eV |
| ▸ | S19 | — | 0.046 | 6.291 eV |
| ▸ | S20 | — | 0.182 | 6.376 eV |
| ▸ | S21 | — | 0.027 | 6.491 eV |
| ▸ | S22 | — | 0.010 | 6.495 eV |
| ▸ | S23 | — | 0.021 | 6.538 eV |
| ▸ | S24 | — | 0.146 | 6.566 eV |
| ▸ | S25 | — | 0.010 | 6.598 eV |
| ▸ | S26 | — | 0.119 | 6.680 eV |
| ▸ | S27 | — | 0.018 | 6.740 eV |
| ▸ | S28 | — | 0.112 | 6.769 eV |
| ▸ | S29 | — | 0.048 | 6.816 eV |
| ▸ | S30 | — | 0.005 | 6.916 eV |
| ▸ | S31 | — | 0.054 | 6.971 eV |
| ▸ | S32 | — | 0.027 | 7.006 eV |
| ▸ | S33 | — | 0.019 | 7.046 eV |
| ▸ | S34 | — | 0.141 | 7.088 eV |
| ▸ | S35 | — | 0.019 | 7.116 eV |
| ▸ | S36 | — | 0.067 | 7.163 eV |
| ▸ | S37 | — | 0.176 | 7.215 eV |
| ▸ | S38 | — | 0.047 | 7.242 eV |
| ▸ | S39 | — | 0.022 | 7.278 eV |
| ▸ | S40 | — | 0.145 | 7.316 eV |
| ▸ | S41 | — | 0.131 | 7.340 eV |
| ▸ | S42 | — | 0.005 | 7.386 eV |
| ▸ | S43 | — | 0.002 | 7.396 eV |
| ▸ | S44 | — | 0.011 | 7.404 eV |
| ▸ | S45 | — | 0.089 | 7.431 eV |
| ▸ | S46 | — | 0.021 | 7.481 eV |
| ▸ | S47 | — | 0.020 | 7.505 eV |
| ▸ | S48 | — | 0.005 | 7.508 eV |
| ▸ | S49 | — | 0.004 | 7.524 eV |
| ▸ | S50 | — | 0.009 | 7.539 eV |
| ▸ | S51 | — | 0.065 | 7.615 eV |
| ▸ | S52 | — | 0.012 | 7.660 eV |
| ▸ | S53 | — | 0.003 | 7.700 eV |
| ▸ | S54 | — | 0.020 | 7.744 eV |
| ▸ | S55 | — | 0.023 | 7.769 eV |
| ▸ | S56 | — | 0.132 | 7.825 eV |
| ▸ | S57 | — | 0.024 | 7.853 eV |
| ▸ | S58 | — | 0.006 | 7.874 eV |
| ▸ | S59 | — | 0.031 | 7.895 eV |
| ▸ | S60 | — | 0.014 | 7.919 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33658.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:51:39
Added 2026-09-14 08:15:59
Legacy ID None
System
Full Name 22-Methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(23),2(10),4,6,8,11(15),16,19,21-nonaene-12,14-dione
Short Name CID5330751
PubChem CID 5330751
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
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1948 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix