TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.068 | 3.591 eV |
| ▸ | S2 | A' | 0.005 | 3.867 eV |
| ▸ | S3 | A" | 0.000 | 4.339 eV |
| ▸ | S4 | A' | 0.258 | 4.420 eV |
| ▸ | S5 | A' | 1.002 | 4.648 eV |
| ▸ | S6 | A' | 0.269 | 4.894 eV |
| ▸ | S7 | A" | 0.000 | 4.945 eV |
| ▸ | S8 | A' | 0.207 | 5.019 eV |
| ▸ | S9 | A" | 0.002 | 5.442 eV |
| ▸ | S10 | A' | 0.297 | 5.478 eV |
| ▸ | S11 | A' | 0.080 | 5.500 eV |
| ▸ | S12 | A' | 0.039 | 5.640 eV |
| ▸ | S13 | A' | 0.103 | 5.747 eV |
| ▸ | S14 | A' | 0.014 | 5.886 eV |
| ▸ | S15 | A" | 0.001 | 6.062 eV |
| ▸ | S16 | A' | 0.578 | 6.065 eV |
| ▸ | S17 | A" | 0.001 | 6.232 eV |
| ▸ | S18 | A' | 0.343 | 6.249 eV |
| ▸ | S19 | A' | 0.595 | 6.300 eV |
| ▸ | S20 | A' | 0.042 | 6.336 eV |
| ▸ | S21 | A' | 0.032 | 6.436 eV |
| ▸ | S22 | A" | 0.000 | 6.472 eV |
| ▸ | S23 | A' | 0.064 | 6.496 eV |
| ▸ | S24 | A" | 0.000 | 6.656 eV |
| ▸ | S25 | A' | 0.098 | 6.656 eV |
| ▸ | S26 | A' | 0.011 | 6.735 eV |
| ▸ | S27 | A' | 0.003 | 6.747 eV |
| ▸ | S28 | A' | 0.026 | 6.914 eV |
| ▸ | S29 | A" | 0.000 | 6.919 eV |
| ▸ | S30 | A" | 0.001 | 6.932 eV |
| ▸ | S31 | A" | 0.001 | 6.967 eV |
| ▸ | S32 | A' | 0.107 | 7.107 eV |
| ▸ | S33 | A' | 0.475 | 7.160 eV |
| ▸ | S34 | A" | 0.000 | 7.178 eV |
| ▸ | S35 | A" | 0.002 | 7.224 eV |
| ▸ | S36 | A' | 0.066 | 7.262 eV |
| ▸ | S37 | A' | 0.007 | 7.284 eV |
| ▸ | S38 | A' | 0.202 | 7.358 eV |
| ▸ | S39 | A" | 0.000 | 7.400 eV |
| ▸ | S40 | A" | 0.000 | 7.410 eV |
| ▸ | S41 | A' | 0.087 | 7.430 eV |
| ▸ | S42 | A" | 0.001 | 7.445 eV |
| ▸ | S43 | A" | 0.000 | 7.507 eV |
| ▸ | S44 | A' | 0.008 | 7.519 eV |
| ▸ | S45 | A" | 0.001 | 7.524 eV |
| ▸ | S46 | A' | 0.019 | 7.565 eV |
| ▸ | S47 | A" | 0.003 | 7.596 eV |
| ▸ | S48 | A" | 0.003 | 7.612 eV |
| ▸ | S49 | A" | 0.000 | 7.649 eV |
| ▸ | S50 | A" | 0.000 | 7.696 eV |
| ▸ | S51 | A" | 0.002 | 7.714 eV |
| ▸ | S52 | A' | 0.042 | 7.753 eV |
| ▸ | S53 | A" | 0.000 | 7.755 eV |
| ▸ | S54 | A' | 0.178 | 7.850 eV |
| ▸ | S55 | A" | 0.002 | 7.856 eV |
| ▸ | S56 | A" | 0.000 | 7.871 eV |
| ▸ | S57 | A' | 0.077 | 7.902 eV |
| ▸ | S58 | A" | 0.002 | 7.976 eV |
| ▸ | S59 | A' | 0.015 | 7.992 eV |
| ▸ | S60 | A" | 0.000 | 8.009 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31578.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:42:12
Added 2026-09-14 08:04:41
Legacy ID None
System
Full Name 1,4,14-Triazaheptacyclo[16.6.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,25}]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione
Short Name CID5330664
PubChem CID 5330664
Formula C22H13N3O2
Mass 351.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1921 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix