TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.211 | 2.964 eV |
| ▸ | S2 | Bg | 0.000 | 3.894 eV |
| ▸ | S3 | Bg | 0.000 | 4.140 eV |
| ▸ | S4 | Bu | 0.000 | 4.148 eV |
| ▸ | S5 | Ag | 0.000 | 4.150 eV |
| ▸ | S6 | Au | 0.067 | 4.153 eV |
| ▸ | S7 | Bg | 0.000 | 4.405 eV |
| ▸ | S8 | Ag | 0.000 | 4.474 eV |
| ▸ | S9 | Bg | 0.000 | 4.523 eV |
| ▸ | S10 | Au | 0.000 | 4.543 eV |
| ▸ | S11 | Ag | 0.000 | 4.611 eV |
| ▸ | S12 | Bg | 0.000 | 4.770 eV |
| ▸ | S13 | Ag | 0.000 | 4.961 eV |
| ▸ | S14 | Bu | 0.000 | 4.964 eV |
| ▸ | S15 | Au | 0.008 | 5.047 eV |
| ▸ | S16 | Bg | 0.000 | 5.159 eV |
| ▸ | S17 | Au | 0.000 | 5.167 eV |
| ▸ | S18 | Bg | 0.000 | 5.297 eV |
| ▸ | S19 | Au | 0.000 | 5.401 eV |
| ▸ | S20 | Bg | 0.000 | 5.408 eV |
| ▸ | S21 | Bu | 0.000 | 5.635 eV |
| ▸ | S22 | Au | 0.484 | 5.643 eV |
| ▸ | S23 | Bg | 0.000 | 5.700 eV |
| ▸ | S24 | Au | 0.001 | 5.700 eV |
| ▸ | S25 | Bu | 0.250 | 5.757 eV |
| ▸ | S26 | Ag | 0.000 | 5.764 eV |
| ▸ | S27 | Ag | 0.000 | 5.777 eV |
| ▸ | S28 | Bu | 0.008 | 5.793 eV |
| ▸ | S29 | Au | 0.005 | 5.801 eV |
| ▸ | S30 | Ag | 0.000 | 5.836 eV |
| ▸ | S31 | Bg | 0.000 | 5.889 eV |
| ▸ | S32 | Ag | 0.000 | 5.914 eV |
| ▸ | S33 | Au | 0.023 | 6.008 eV |
| ▸ | S34 | Bu | 0.177 | 6.052 eV |
| ▸ | S35 | Bu | 0.001 | 6.092 eV |
| ▸ | S36 | Ag | 0.000 | 6.098 eV |
| ▸ | S37 | Au | 0.000 | 6.127 eV |
| ▸ | S38 | Bu | 0.290 | 6.134 eV |
| ▸ | S39 | Bg | 0.000 | 6.168 eV |
| ▸ | S40 | Ag | 0.000 | 6.207 eV |
| ▸ | S41 | Bu | 0.011 | 6.217 eV |
| ▸ | S42 | Au | 0.247 | 6.236 eV |
| ▸ | S43 | Au | 0.002 | 6.317 eV |
| ▸ | S44 | Bu | 0.757 | 6.392 eV |
| ▸ | S45 | Ag | 0.000 | 6.477 eV |
| ▸ | S46 | Bg | 0.000 | 6.487 eV |
| ▸ | S47 | Bu | 0.191 | 6.491 eV |
| ▸ | S48 | Bu | 1.808 | 6.499 eV |
| ▸ | S49 | Bu | 0.000 | 6.544 eV |
| ▸ | S50 | Ag | 0.000 | 6.610 eV |
| ▸ | S51 | Bu | 0.015 | 6.627 eV |
| ▸ | S52 | Au | 0.005 | 6.641 eV |
| ▸ | S53 | Ag | 0.000 | 6.651 eV |
| ▸ | S54 | Bg | 0.000 | 6.670 eV |
| ▸ | S55 | Au | 0.179 | 6.697 eV |
| ▸ | S56 | Bu | 0.100 | 6.699 eV |
| ▸ | S57 | Ag | 0.000 | 6.699 eV |
| ▸ | S58 | Au | 0.017 | 6.726 eV |
| ▸ | S59 | Bg | 0.000 | 6.730 eV |
| ▸ | S60 | Bu | 0.307 | 6.737 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -49655.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:30:45
Added 2026-09-15 10:55:36
Legacy ID None
System
Full Name 7,18-Dipyridin-2-yl-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Short Name CID89296379
PubChem CID 89296379
Formula C34H16N4O4
Mass 544.5 u
Point Group C2h
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 2326 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix