TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.035 | 3.891 eV |
| ▸ | S2 | A' | 0.023 | 3.911 eV |
| ▸ | S3 | A" | 0.000 | 4.327 eV |
| ▸ | S4 | A' | 1.098 | 4.626 eV |
| ▸ | S5 | A' | 0.362 | 4.767 eV |
| ▸ | S6 | A" | 0.000 | 4.904 eV |
| ▸ | S7 | A' | 0.001 | 5.049 eV |
| ▸ | S8 | A' | 0.134 | 5.285 eV |
| ▸ | S9 | A' | 0.170 | 5.429 eV |
| ▸ | S10 | A' | 0.005 | 5.531 eV |
| ▸ | S11 | A' | 0.078 | 5.610 eV |
| ▸ | S12 | A' | 0.070 | 5.812 eV |
| ▸ | S13 | A" | 0.000 | 6.070 eV |
| ▸ | S14 | A' | 0.131 | 6.088 eV |
| ▸ | S15 | A' | 0.046 | 6.187 eV |
| ▸ | S16 | A" | 0.000 | 6.253 eV |
| ▸ | S17 | A' | 0.015 | 6.278 eV |
| ▸ | S18 | A' | 0.795 | 6.364 eV |
| ▸ | S19 | A' | 0.216 | 6.460 eV |
| ▸ | S20 | A' | 0.304 | 6.520 eV |
| ▸ | S21 | A" | 0.000 | 6.528 eV |
| ▸ | S22 | A' | 0.088 | 6.590 eV |
| ▸ | S23 | A" | 0.000 | 6.687 eV |
| ▸ | S24 | A' | 0.213 | 6.752 eV |
| ▸ | S25 | A' | 0.331 | 6.945 eV |
| ▸ | S26 | A' | 0.106 | 7.020 eV |
| ▸ | S27 | A' | 0.012 | 7.081 eV |
| ▸ | S28 | A" | 0.000 | 7.139 eV |
| ▸ | S29 | A' | 0.043 | 7.140 eV |
| ▸ | S30 | A' | 0.049 | 7.193 eV |
| ▸ | S31 | A" | 0.000 | 7.237 eV |
| ▸ | S32 | A' | 0.136 | 7.283 eV |
| ▸ | S33 | A" | 0.002 | 7.321 eV |
| ▸ | S34 | A" | 0.000 | 7.403 eV |
| ▸ | S35 | A" | 0.002 | 7.439 eV |
| ▸ | S36 | A' | 0.179 | 7.440 eV |
| ▸ | S37 | A" | 0.000 | 7.477 eV |
| ▸ | S38 | A" | 0.002 | 7.522 eV |
| ▸ | S39 | A' | 0.050 | 7.522 eV |
| ▸ | S40 | A" | 0.000 | 7.560 eV |
| ▸ | S41 | A" | 0.000 | 7.573 eV |
| ▸ | S42 | A" | 0.001 | 7.654 eV |
| ▸ | S43 | A' | 0.119 | 7.655 eV |
| ▸ | S44 | A" | 0.006 | 7.676 eV |
| ▸ | S45 | A" | 0.000 | 7.701 eV |
| ▸ | S46 | A' | 0.173 | 7.733 eV |
| ▸ | S47 | A" | 0.000 | 7.799 eV |
| ▸ | S48 | A' | 0.112 | 7.825 eV |
| ▸ | S49 | A" | 0.000 | 7.865 eV |
| ▸ | S50 | A" | 0.002 | 7.914 eV |
| ▸ | S51 | A" | 0.000 | 7.929 eV |
| ▸ | S52 | A" | 0.000 | 7.947 eV |
| ▸ | S53 | A' | 0.211 | 7.950 eV |
| ▸ | S54 | A" | 0.000 | 7.996 eV |
| ▸ | S55 | A' | 0.086 | 8.006 eV |
| ▸ | S56 | A" | 0.004 | 8.023 eV |
| ▸ | S57 | A" | 0.001 | 8.058 eV |
| ▸ | S58 | A" | 0.001 | 8.077 eV |
| ▸ | S59 | A" | 0.001 | 8.139 eV |
| ▸ | S60 | A' | 0.315 | 8.162 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29035.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:37:13
Added 2026-09-10 20:28:39
Legacy ID None
System
Full Name 3,13-Diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione
Short Name CID11012763
PubChem CID 11012763
Formula C21H12N2O2
Mass 324.3 u
Point Group Cs
Orientation yx
Aliases 3,13-Diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione
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 |
|---|---|---|---|---|---|---|---|
| 1462 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix