TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.144 | 3.384 eV |
| ▸ | S2 | — | 0.024 | 3.656 eV |
| ▸ | S3 | — | 0.008 | 4.262 eV |
| ▸ | S4 | — | 0.100 | 4.400 eV |
| ▸ | S5 | — | 1.179 | 4.529 eV |
| ▸ | S6 | — | 0.242 | 4.596 eV |
| ▸ | S7 | — | 0.049 | 4.817 eV |
| ▸ | S8 | — | 0.068 | 4.928 eV |
| ▸ | S9 | — | 0.070 | 5.044 eV |
| ▸ | S10 | — | 0.395 | 5.273 eV |
| ▸ | S11 | — | 0.048 | 5.302 eV |
| ▸ | S12 | — | 0.040 | 5.549 eV |
| ▸ | S13 | — | 0.008 | 5.689 eV |
| ▸ | S14 | — | 0.375 | 5.727 eV |
| ▸ | S15 | — | 0.065 | 5.798 eV |
| ▸ | S16 | — | 0.055 | 5.993 eV |
| ▸ | S17 | — | 0.419 | 6.116 eV |
| ▸ | S18 | — | 0.067 | 6.135 eV |
| ▸ | S19 | — | 0.508 | 6.218 eV |
| ▸ | S20 | — | 0.049 | 6.273 eV |
| ▸ | S21 | — | 0.003 | 6.282 eV |
| ▸ | S22 | — | 0.106 | 6.454 eV |
| ▸ | S23 | — | 0.004 | 6.466 eV |
| ▸ | S24 | — | 0.020 | 6.482 eV |
| ▸ | S25 | — | 0.066 | 6.529 eV |
| ▸ | S26 | — | 0.082 | 6.551 eV |
| ▸ | S27 | — | 0.001 | 6.617 eV |
| ▸ | S28 | — | 0.120 | 6.710 eV |
| ▸ | S29 | — | 0.004 | 6.749 eV |
| ▸ | S30 | — | 0.093 | 6.823 eV |
| ▸ | S31 | — | 0.055 | 6.859 eV |
| ▸ | S32 | — | 0.002 | 6.877 eV |
| ▸ | S33 | — | 0.015 | 6.929 eV |
| ▸ | S34 | — | 0.005 | 6.952 eV |
| ▸ | S35 | — | 0.033 | 7.013 eV |
| ▸ | S36 | — | 0.080 | 7.069 eV |
| ▸ | S37 | — | 0.065 | 7.094 eV |
| ▸ | S38 | — | 0.313 | 7.131 eV |
| ▸ | S39 | — | 0.007 | 7.136 eV |
| ▸ | S40 | — | 0.050 | 7.161 eV |
| ▸ | S41 | — | 0.033 | 7.186 eV |
| ▸ | S42 | — | 0.054 | 7.230 eV |
| ▸ | S43 | — | 0.022 | 7.274 eV |
| ▸ | S44 | — | 0.044 | 7.279 eV |
| ▸ | S45 | — | 0.015 | 7.318 eV |
| ▸ | S46 | — | 0.024 | 7.356 eV |
| ▸ | S47 | — | 0.152 | 7.421 eV |
| ▸ | S48 | — | 0.048 | 7.443 eV |
| ▸ | S49 | — | 0.003 | 7.471 eV |
| ▸ | S50 | — | 0.004 | 7.534 eV |
| ▸ | S51 | — | 0.206 | 7.546 eV |
| ▸ | S52 | — | 0.027 | 7.573 eV |
| ▸ | S53 | — | 0.006 | 7.585 eV |
| ▸ | S54 | — | 0.048 | 7.617 eV |
| ▸ | S55 | — | 0.006 | 7.643 eV |
| ▸ | S56 | — | 0.007 | 7.676 eV |
| ▸ | S57 | — | 0.027 | 7.694 eV |
| ▸ | S58 | — | 0.032 | 7.717 eV |
| ▸ | S59 | — | 0.006 | 7.755 eV |
| ▸ | S60 | — | 0.019 | 7.789 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -100575.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:50:21
Added 2026-09-14 08:11:34
Legacy ID None
System
Full Name 6-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 CID5330732
PubChem CID 5330732
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 |
|---|---|---|---|---|---|---|---|
| 1937 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix