TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.136 | 3.241 eV |
| ▸ | S2 | — | 0.007 | 3.610 eV |
| ▸ | S3 | — | 0.169 | 4.178 eV |
| ▸ | S4 | — | 0.021 | 4.264 eV |
| ▸ | S5 | — | 0.532 | 4.434 eV |
| ▸ | S6 | — | 0.571 | 4.571 eV |
| ▸ | S7 | — | 0.041 | 4.840 eV |
| ▸ | S8 | — | 0.066 | 4.951 eV |
| ▸ | S9 | — | 0.038 | 5.015 eV |
| ▸ | S10 | — | 0.398 | 5.183 eV |
| ▸ | S11 | — | 0.054 | 5.394 eV |
| ▸ | S12 | — | 0.066 | 5.472 eV |
| ▸ | S13 | — | 0.132 | 5.782 eV |
| ▸ | S14 | — | 0.157 | 5.937 eV |
| ▸ | S15 | — | 0.140 | 5.976 eV |
| ▸ | S16 | — | 0.033 | 6.139 eV |
| ▸ | S17 | — | 0.493 | 6.159 eV |
| ▸ | S18 | — | 0.430 | 6.238 eV |
| ▸ | S19 | — | 0.118 | 6.314 eV |
| ▸ | S20 | — | 0.053 | 6.407 eV |
| ▸ | S21 | — | 0.003 | 6.457 eV |
| ▸ | S22 | — | 0.015 | 6.473 eV |
| ▸ | S23 | — | 0.059 | 6.541 eV |
| ▸ | S24 | — | 0.012 | 6.554 eV |
| ▸ | S25 | — | 0.006 | 6.600 eV |
| ▸ | S26 | — | 0.011 | 6.642 eV |
| ▸ | S27 | — | 0.122 | 6.654 eV |
| ▸ | S28 | — | 0.192 | 6.729 eV |
| ▸ | S29 | — | 0.052 | 6.861 eV |
| ▸ | S30 | — | 0.069 | 6.894 eV |
| ▸ | S31 | — | 0.003 | 6.925 eV |
| ▸ | S32 | — | 0.001 | 6.952 eV |
| ▸ | S33 | — | 0.057 | 7.026 eV |
| ▸ | S34 | — | 0.019 | 7.069 eV |
| ▸ | S35 | — | 0.012 | 7.097 eV |
| ▸ | S36 | — | 0.226 | 7.142 eV |
| ▸ | S37 | — | 0.077 | 7.165 eV |
| ▸ | S38 | — | 0.002 | 7.233 eV |
| ▸ | S39 | — | 0.189 | 7.259 eV |
| ▸ | S40 | — | 0.044 | 7.280 eV |
| ▸ | S41 | — | 0.074 | 7.329 eV |
| ▸ | S42 | — | 0.084 | 7.351 eV |
| ▸ | S43 | — | 0.000 | 7.364 eV |
| ▸ | S44 | — | 0.084 | 7.402 eV |
| ▸ | S45 | — | 0.059 | 7.439 eV |
| ▸ | S46 | — | 0.008 | 7.450 eV |
| ▸ | S47 | — | 0.004 | 7.465 eV |
| ▸ | S48 | — | 0.020 | 7.505 eV |
| ▸ | S49 | — | 0.004 | 7.518 eV |
| ▸ | S50 | — | 0.004 | 7.579 eV |
| ▸ | S51 | — | 0.045 | 7.585 eV |
| ▸ | S52 | — | 0.050 | 7.652 eV |
| ▸ | S53 | — | 0.102 | 7.681 eV |
| ▸ | S54 | — | 0.088 | 7.721 eV |
| ▸ | S55 | — | 0.035 | 7.774 eV |
| ▸ | S56 | — | 0.025 | 7.814 eV |
| ▸ | S57 | — | 0.005 | 7.828 eV |
| ▸ | S58 | — | 0.061 | 7.844 eV |
| ▸ | S59 | — | 0.032 | 7.860 eV |
| ▸ | S60 | — | 0.112 | 7.879 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33658.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:45:32
Added 2026-09-14 08:15:34
Legacy ID None
System
Full Name 23-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 CID5330750
PubChem CID 5330750
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 |
|---|---|---|---|---|---|---|---|
| 1947 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix