TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.063 | 3.631 eV |
| ▸ | S2 | — | 0.016 | 3.846 eV |
| ▸ | S3 | — | 0.000 | 4.332 eV |
| ▸ | S4 | — | 0.295 | 4.441 eV |
| ▸ | S5 | — | 1.232 | 4.580 eV |
| ▸ | S6 | — | 0.196 | 4.916 eV |
| ▸ | S7 | — | 0.017 | 4.933 eV |
| ▸ | S8 | — | 0.153 | 4.977 eV |
| ▸ | S9 | — | 0.036 | 5.409 eV |
| ▸ | S10 | — | 0.290 | 5.463 eV |
| ▸ | S11 | — | 0.192 | 5.531 eV |
| ▸ | S12 | — | 0.018 | 5.612 eV |
| ▸ | S13 | — | 0.003 | 5.709 eV |
| ▸ | S14 | — | 0.081 | 5.763 eV |
| ▸ | S15 | — | 0.092 | 5.800 eV |
| ▸ | S16 | — | 0.388 | 6.013 eV |
| ▸ | S17 | — | 0.002 | 6.128 eV |
| ▸ | S18 | — | 0.004 | 6.168 eV |
| ▸ | S19 | — | 0.189 | 6.226 eV |
| ▸ | S20 | — | 0.478 | 6.233 eV |
| ▸ | S21 | — | 0.297 | 6.252 eV |
| ▸ | S22 | — | 0.030 | 6.346 eV |
| ▸ | S23 | — | 0.019 | 6.442 eV |
| ▸ | S24 | — | 0.067 | 6.448 eV |
| ▸ | S25 | — | 0.012 | 6.510 eV |
| ▸ | S26 | — | 0.209 | 6.561 eV |
| ▸ | S27 | — | 0.039 | 6.614 eV |
| ▸ | S28 | — | 0.000 | 6.663 eV |
| ▸ | S29 | — | 0.022 | 6.732 eV |
| ▸ | S30 | — | 0.037 | 6.835 eV |
| ▸ | S31 | — | 0.000 | 6.877 eV |
| ▸ | S32 | — | 0.001 | 6.884 eV |
| ▸ | S33 | — | 0.039 | 6.929 eV |
| ▸ | S34 | — | 0.010 | 6.975 eV |
| ▸ | S35 | — | 0.100 | 6.993 eV |
| ▸ | S36 | — | 0.085 | 7.038 eV |
| ▸ | S37 | — | 0.131 | 7.064 eV |
| ▸ | S38 | — | 0.211 | 7.166 eV |
| ▸ | S39 | — | 0.127 | 7.248 eV |
| ▸ | S40 | — | 0.054 | 7.252 eV |
| ▸ | S41 | — | 0.077 | 7.269 eV |
| ▸ | S42 | — | 0.015 | 7.331 eV |
| ▸ | S43 | — | 0.021 | 7.348 eV |
| ▸ | S44 | — | 0.005 | 7.367 eV |
| ▸ | S45 | — | 0.001 | 7.387 eV |
| ▸ | S46 | — | 0.024 | 7.398 eV |
| ▸ | S47 | — | 0.003 | 7.420 eV |
| ▸ | S48 | — | 0.051 | 7.447 eV |
| ▸ | S49 | — | 0.001 | 7.463 eV |
| ▸ | S50 | — | 0.018 | 7.486 eV |
| ▸ | S51 | — | 0.022 | 7.528 eV |
| ▸ | S52 | — | 0.012 | 7.573 eV |
| ▸ | S53 | — | 0.003 | 7.596 eV |
| ▸ | S54 | — | 0.052 | 7.615 eV |
| ▸ | S55 | — | 0.032 | 7.642 eV |
| ▸ | S56 | — | 0.013 | 7.672 eV |
| ▸ | S57 | — | 0.018 | 7.701 eV |
| ▸ | S58 | — | 0.039 | 7.723 eV |
| ▸ | S59 | — | 0.016 | 7.733 eV |
| ▸ | S60 | — | 0.103 | 7.762 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -102682.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:36:37
Added 2026-09-14 08:06:24
Legacy ID None
System
Full Name 7-Bromo-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
Short Name CID5330674
PubChem CID 5330674
Formula C23H14BrN3O2
Mass 444.3 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 |
|---|---|---|---|---|---|---|---|
| 1925 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix