TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.130 | 3.389 eV |
| ▸ | S2 | — | 0.026 | 3.666 eV |
| ▸ | S3 | — | 0.006 | 4.260 eV |
| ▸ | S4 | — | 0.065 | 4.344 eV |
| ▸ | S5 | — | 0.372 | 4.573 eV |
| ▸ | S6 | — | 0.900 | 4.586 eV |
| ▸ | S7 | — | 0.006 | 4.884 eV |
| ▸ | S8 | — | 0.066 | 4.934 eV |
| ▸ | S9 | — | 0.228 | 5.057 eV |
| ▸ | S10 | — | 0.216 | 5.184 eV |
| ▸ | S11 | — | 0.071 | 5.366 eV |
| ▸ | S12 | — | 0.014 | 5.514 eV |
| ▸ | S13 | — | 0.082 | 5.544 eV |
| ▸ | S14 | — | 0.029 | 5.749 eV |
| ▸ | S15 | — | 0.382 | 5.794 eV |
| ▸ | S16 | — | 0.041 | 6.040 eV |
| ▸ | S17 | — | 0.004 | 6.122 eV |
| ▸ | S18 | — | 0.616 | 6.129 eV |
| ▸ | S19 | — | 0.271 | 6.190 eV |
| ▸ | S20 | — | 0.043 | 6.310 eV |
| ▸ | S21 | — | 0.020 | 6.394 eV |
| ▸ | S22 | — | 0.154 | 6.448 eV |
| ▸ | S23 | — | 0.068 | 6.496 eV |
| ▸ | S24 | — | 0.051 | 6.496 eV |
| ▸ | S25 | — | 0.053 | 6.554 eV |
| ▸ | S26 | — | 0.041 | 6.665 eV |
| ▸ | S27 | — | 0.023 | 6.708 eV |
| ▸ | S28 | — | 0.004 | 6.778 eV |
| ▸ | S29 | — | 0.005 | 6.821 eV |
| ▸ | S30 | — | 0.004 | 6.845 eV |
| ▸ | S31 | — | 0.174 | 6.885 eV |
| ▸ | S32 | — | 0.001 | 6.938 eV |
| ▸ | S33 | — | 0.030 | 6.988 eV |
| ▸ | S34 | — | 0.002 | 7.013 eV |
| ▸ | S35 | — | 0.033 | 7.041 eV |
| ▸ | S36 | — | 0.071 | 7.055 eV |
| ▸ | S37 | — | 0.052 | 7.116 eV |
| ▸ | S38 | — | 0.214 | 7.136 eV |
| ▸ | S39 | — | 0.215 | 7.177 eV |
| ▸ | S40 | — | 0.024 | 7.183 eV |
| ▸ | S41 | — | 0.020 | 7.238 eV |
| ▸ | S42 | — | 0.005 | 7.261 eV |
| ▸ | S43 | — | 0.034 | 7.284 eV |
| ▸ | S44 | — | 0.011 | 7.338 eV |
| ▸ | S45 | — | 0.018 | 7.361 eV |
| ▸ | S46 | — | 0.128 | 7.389 eV |
| ▸ | S47 | — | 0.116 | 7.448 eV |
| ▸ | S48 | — | 0.009 | 7.481 eV |
| ▸ | S49 | — | 0.030 | 7.531 eV |
| ▸ | S50 | — | 0.039 | 7.556 eV |
| ▸ | S51 | — | 0.031 | 7.575 eV |
| ▸ | S52 | — | 0.010 | 7.598 eV |
| ▸ | S53 | — | 0.019 | 7.642 eV |
| ▸ | S54 | — | 0.017 | 7.651 eV |
| ▸ | S55 | — | 0.073 | 7.694 eV |
| ▸ | S56 | — | 0.018 | 7.732 eV |
| ▸ | S57 | — | 0.006 | 7.756 eV |
| ▸ | S58 | — | 0.072 | 7.761 eV |
| ▸ | S59 | — | 0.007 | 7.800 eV |
| ▸ | S60 | — | 0.067 | 7.817 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -100575.38
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:16:53
Added 2026-09-14 08:13:59
Legacy ID None
System
Full Name 5-Bromo-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 CID5330744
PubChem CID 5330744
Formula C21H12BrN3O2
Mass 418.2 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 |
|---|---|---|---|---|---|---|---|
| 1943 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix