TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.031 | 3.757 eV |
| ▸ | S2 | A' | 0.048 | 3.787 eV |
| ▸ | S3 | A" | 0.000 | 4.346 eV |
| ▸ | S4 | A' | 1.387 | 4.489 eV |
| ▸ | S5 | A' | 0.371 | 4.530 eV |
| ▸ | S6 | A" | 0.000 | 4.940 eV |
| ▸ | S7 | A' | 0.174 | 4.993 eV |
| ▸ | S8 | A' | 0.143 | 5.038 eV |
| ▸ | S9 | A' | 0.078 | 5.260 eV |
| ▸ | S10 | A' | 0.045 | 5.358 eV |
| ▸ | S11 | A" | 0.000 | 5.363 eV |
| ▸ | S12 | A' | 0.455 | 5.591 eV |
| ▸ | S13 | A" | 0.000 | 5.706 eV |
| ▸ | S14 | A' | 0.050 | 5.754 eV |
| ▸ | S15 | A" | 0.000 | 5.777 eV |
| ▸ | S16 | A' | 0.327 | 5.875 eV |
| ▸ | S17 | A' | 0.070 | 6.052 eV |
| ▸ | S18 | A' | 0.068 | 6.086 eV |
| ▸ | S19 | A" | 0.000 | 6.196 eV |
| ▸ | S20 | A' | 0.016 | 6.306 eV |
| ▸ | S21 | A' | 0.980 | 6.337 eV |
| ▸ | S22 | A" | 0.000 | 6.355 eV |
| ▸ | S23 | A' | 0.157 | 6.397 eV |
| ▸ | S24 | A" | 0.000 | 6.472 eV |
| ▸ | S25 | A' | 0.392 | 6.557 eV |
| ▸ | S26 | A' | 0.016 | 6.586 eV |
| ▸ | S27 | A" | 0.000 | 6.654 eV |
| ▸ | S28 | A' | 0.242 | 6.732 eV |
| ▸ | S29 | A' | 0.004 | 6.763 eV |
| ▸ | S30 | A" | 0.004 | 6.821 eV |
| ▸ | S31 | A' | 0.023 | 6.860 eV |
| ▸ | S32 | A' | 0.001 | 6.879 eV |
| ▸ | S33 | A" | 0.000 | 6.919 eV |
| ▸ | S34 | A" | 0.013 | 7.016 eV |
| ▸ | S35 | A' | 0.042 | 7.017 eV |
| ▸ | S36 | A" | 0.004 | 7.125 eV |
| ▸ | S37 | A" | 0.000 | 7.155 eV |
| ▸ | S38 | A' | 0.084 | 7.187 eV |
| ▸ | S39 | A' | 0.115 | 7.250 eV |
| ▸ | S40 | A" | 0.001 | 7.262 eV |
| ▸ | S41 | A" | 0.000 | 7.279 eV |
| ▸ | S42 | A' | 0.036 | 7.296 eV |
| ▸ | S43 | A' | 0.270 | 7.335 eV |
| ▸ | S44 | A" | 0.000 | 7.366 eV |
| ▸ | S45 | A' | 0.273 | 7.385 eV |
| ▸ | S46 | A" | 0.002 | 7.391 eV |
| ▸ | S47 | A" | 0.002 | 7.400 eV |
| ▸ | S48 | A' | 0.026 | 7.459 eV |
| ▸ | S49 | A" | 0.001 | 7.475 eV |
| ▸ | S50 | A" | 0.000 | 7.479 eV |
| ▸ | S51 | A' | 0.001 | 7.485 eV |
| ▸ | S52 | A" | 0.001 | 7.567 eV |
| ▸ | S53 | A' | 0.048 | 7.605 eV |
| ▸ | S54 | A" | 0.001 | 7.632 eV |
| ▸ | S55 | A" | 0.002 | 7.635 eV |
| ▸ | S56 | A' | 0.001 | 7.650 eV |
| ▸ | S57 | A' | 0.245 | 7.706 eV |
| ▸ | S58 | A" | 0.001 | 7.719 eV |
| ▸ | S59 | A" | 0.000 | 7.726 eV |
| ▸ | S60 | A' | 0.105 | 7.756 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -102622.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:31:58
Added 2026-09-14 08:17:32
Legacy ID None
System
Full Name 6-Bromo-20-methoxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
Short Name CID5330794
PubChem CID 5330794
Formula C21H12BrN3O3
Mass 434.2 u
Point Group Cs
Orientation xy
Aliases Indolocarbazole deriv. 4m
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 |
|---|---|---|---|---|---|---|---|
| 1952 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix