TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.129 | 3.438 eV |
| ▸ | S2 | — | 0.013 | 3.713 eV |
| ▸ | S3 | — | 0.015 | 4.157 eV |
| ▸ | S4 | — | 0.105 | 4.389 eV |
| ▸ | S5 | — | 0.927 | 4.522 eV |
| ▸ | S6 | — | 0.235 | 4.547 eV |
| ▸ | S7 | — | 0.095 | 4.851 eV |
| ▸ | S8 | — | 0.180 | 4.901 eV |
| ▸ | S9 | — | 0.166 | 5.029 eV |
| ▸ | S10 | — | 0.050 | 5.140 eV |
| ▸ | S11 | — | 0.045 | 5.334 eV |
| ▸ | S12 | — | 0.138 | 5.494 eV |
| ▸ | S13 | — | 0.006 | 5.609 eV |
| ▸ | S14 | — | 0.063 | 5.703 eV |
| ▸ | S15 | — | 0.413 | 5.745 eV |
| ▸ | S16 | — | 0.047 | 5.787 eV |
| ▸ | S17 | — | 0.035 | 5.930 eV |
| ▸ | S18 | — | 0.209 | 6.019 eV |
| ▸ | S19 | — | 0.061 | 6.100 eV |
| ▸ | S20 | — | 0.319 | 6.147 eV |
| ▸ | S21 | — | 0.063 | 6.191 eV |
| ▸ | S22 | — | 0.004 | 6.246 eV |
| ▸ | S23 | — | 0.081 | 6.365 eV |
| ▸ | S24 | — | 0.136 | 6.390 eV |
| ▸ | S25 | — | 0.046 | 6.454 eV |
| ▸ | S26 | — | 0.096 | 6.464 eV |
| ▸ | S27 | — | 0.017 | 6.529 eV |
| ▸ | S28 | — | 0.113 | 6.542 eV |
| ▸ | S29 | — | 0.026 | 6.588 eV |
| ▸ | S30 | — | 0.036 | 6.659 eV |
| ▸ | S31 | — | 0.076 | 6.751 eV |
| ▸ | S32 | — | 0.018 | 6.777 eV |
| ▸ | S33 | — | 0.001 | 6.852 eV |
| ▸ | S34 | — | 0.031 | 6.875 eV |
| ▸ | S35 | — | 0.046 | 6.893 eV |
| ▸ | S36 | — | 0.013 | 6.914 eV |
| ▸ | S37 | — | 0.256 | 6.983 eV |
| ▸ | S38 | — | 0.006 | 7.020 eV |
| ▸ | S39 | — | 0.024 | 7.071 eV |
| ▸ | S40 | — | 0.003 | 7.088 eV |
| ▸ | S41 | — | 0.017 | 7.133 eV |
| ▸ | S42 | — | 0.196 | 7.165 eV |
| ▸ | S43 | — | 0.096 | 7.221 eV |
| ▸ | S44 | — | 0.034 | 7.226 eV |
| ▸ | S45 | — | 0.043 | 7.282 eV |
| ▸ | S46 | — | 0.059 | 7.339 eV |
| ▸ | S47 | — | 0.022 | 7.350 eV |
| ▸ | S48 | — | 0.072 | 7.385 eV |
| ▸ | S49 | — | 0.043 | 7.438 eV |
| ▸ | S50 | — | 0.017 | 7.467 eV |
| ▸ | S51 | — | 0.054 | 7.510 eV |
| ▸ | S52 | — | 0.045 | 7.537 eV |
| ▸ | S53 | — | 0.010 | 7.553 eV |
| ▸ | S54 | — | 0.004 | 7.578 eV |
| ▸ | S55 | — | 0.004 | 7.614 eV |
| ▸ | S56 | — | 0.021 | 7.628 eV |
| ▸ | S57 | — | 0.082 | 7.633 eV |
| ▸ | S58 | — | 0.026 | 7.666 eV |
| ▸ | S59 | — | 0.015 | 7.698 eV |
| ▸ | S60 | — | 0.030 | 7.721 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -100575.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:54:02
Added 2026-09-14 08:09:36
Legacy ID None
System
Full Name 8-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 CID5330723
PubChem CID 5330723
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 |
|---|---|---|---|---|---|---|---|
| 1932 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix