TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.452 | 2.977 eV |
| ▸ | S2 | — | 0.025 | 3.124 eV |
| ▸ | S3 | — | 0.001 | 3.686 eV |
| ▸ | S4 | — | 0.189 | 3.899 eV |
| ▸ | S5 | — | 0.050 | 4.155 eV |
| ▸ | S6 | — | 0.125 | 4.402 eV |
| ▸ | S7 | — | 0.039 | 4.484 eV |
| ▸ | S8 | — | 0.025 | 4.540 eV |
| ▸ | S9 | — | 0.233 | 4.569 eV |
| ▸ | S10 | — | 0.102 | 4.667 eV |
| ▸ | S11 | — | 0.009 | 4.902 eV |
| ▸ | S12 | — | 0.053 | 5.078 eV |
| ▸ | S13 | — | 0.389 | 5.189 eV |
| ▸ | S14 | — | 0.025 | 5.204 eV |
| ▸ | S15 | — | 0.059 | 5.222 eV |
| ▸ | S16 | — | 0.064 | 5.541 eV |
| ▸ | S17 | — | 0.014 | 5.621 eV |
| ▸ | S18 | — | 0.070 | 5.704 eV |
| ▸ | S19 | — | 0.101 | 5.747 eV |
| ▸ | S20 | — | 0.149 | 5.774 eV |
| ▸ | S21 | — | 0.071 | 5.827 eV |
| ▸ | S22 | — | 0.003 | 5.944 eV |
| ▸ | S23 | — | 0.374 | 6.058 eV |
| ▸ | S24 | — | 0.811 | 6.087 eV |
| ▸ | S25 | — | 0.433 | 6.129 eV |
| ▸ | S26 | — | 0.073 | 6.174 eV |
| ▸ | S27 | — | 0.339 | 6.240 eV |
| ▸ | S28 | — | 0.473 | 6.279 eV |
| ▸ | S29 | — | 0.030 | 6.342 eV |
| ▸ | S30 | — | 0.191 | 6.404 eV |
| ▸ | S31 | — | 0.123 | 6.432 eV |
| ▸ | S32 | — | 0.037 | 6.473 eV |
| ▸ | S33 | — | 0.002 | 6.520 eV |
| ▸ | S34 | — | 0.018 | 6.549 eV |
| ▸ | S35 | — | 0.037 | 6.599 eV |
| ▸ | S36 | — | 0.079 | 6.626 eV |
| ▸ | S37 | — | 0.023 | 6.655 eV |
| ▸ | S38 | — | 0.150 | 6.713 eV |
| ▸ | S39 | — | 0.002 | 6.751 eV |
| ▸ | S40 | — | 0.009 | 6.794 eV |
| ▸ | S41 | — | 0.053 | 6.808 eV |
| ▸ | S42 | — | 0.124 | 6.856 eV |
| ▸ | S43 | — | 0.035 | 6.873 eV |
| ▸ | S44 | — | 0.166 | 6.899 eV |
| ▸ | S45 | — | 0.050 | 6.941 eV |
| ▸ | S46 | — | 0.211 | 6.950 eV |
| ▸ | S47 | — | 0.518 | 6.998 eV |
| ▸ | S48 | — | 0.026 | 7.027 eV |
| ▸ | S49 | — | 0.032 | 7.044 eV |
| ▸ | S50 | — | 0.118 | 7.059 eV |
| ▸ | S51 | — | 0.047 | 7.099 eV |
| ▸ | S52 | — | 0.111 | 7.150 eV |
| ▸ | S53 | — | 0.028 | 7.193 eV |
| ▸ | S54 | — | 0.043 | 7.231 eV |
| ▸ | S55 | — | 0.107 | 7.234 eV |
| ▸ | S56 | — | 0.089 | 7.252 eV |
| ▸ | S57 | — | 0.041 | 7.311 eV |
| ▸ | S58 | — | 0.009 | 7.325 eV |
| ▸ | S59 | — | 0.318 | 7.417 eV |
| ▸ | S60 | — | 0.016 | 7.456 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30155.95
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:43:01
Added 2026-09-14 08:52:21
Legacy ID None
System
Full Name 5,6-Diazaheptacyclo[15.9.1.1^{18,22}.0^{2,7}.0^{9,27}.0^{10,15}.0^{26,28}]octacosa-1(27),2(7),3,5,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
Short Name diazadibenzoperylene
PubChem CID 87629971
Formula C26H14N2
Mass 354.4 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 |
|---|---|---|---|---|---|---|---|
| 2025 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix