TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.231 | 4.310 eV |
| ▸ | S2 | A' | 0.346 | 4.491 eV |
| ▸ | S3 | A' | 0.153 | 5.008 eV |
| ▸ | S4 | A' | 0.265 | 5.129 eV |
| ▸ | S5 | A" | 0.000 | 5.228 eV |
| ▸ | S6 | A' | 0.979 | 5.333 eV |
| ▸ | S7 | A' | 0.144 | 5.601 eV |
| ▸ | S8 | A' | 0.131 | 5.776 eV |
| ▸ | S9 | A" | 0.000 | 6.025 eV |
| ▸ | S10 | A' | 0.118 | 6.081 eV |
| ▸ | S11 | A" | 0.000 | 6.096 eV |
| ▸ | S12 | A' | 0.338 | 6.149 eV |
| ▸ | S13 | A' | 0.126 | 6.257 eV |
| ▸ | S14 | A' | 0.076 | 6.310 eV |
| ▸ | S15 | A' | 0.066 | 6.378 eV |
| ▸ | S16 | A" | 0.000 | 6.389 eV |
| ▸ | S17 | A' | 0.337 | 6.431 eV |
| ▸ | S18 | A' | 0.150 | 6.548 eV |
| ▸ | S19 | A' | 0.055 | 6.587 eV |
| ▸ | S20 | A' | 0.084 | 6.618 eV |
| ▸ | S21 | A' | 0.049 | 6.746 eV |
| ▸ | S22 | A" | 0.001 | 6.792 eV |
| ▸ | S23 | A' | 0.056 | 6.838 eV |
| ▸ | S24 | A" | 0.000 | 6.904 eV |
| ▸ | S25 | A' | 0.037 | 6.959 eV |
| ▸ | S26 | A" | 0.000 | 7.029 eV |
| ▸ | S27 | A' | 0.001 | 7.114 eV |
| ▸ | S28 | A' | 0.115 | 7.150 eV |
| ▸ | S29 | A" | 0.001 | 7.184 eV |
| ▸ | S30 | A" | 0.000 | 7.189 eV |
| ▸ | S31 | A" | 0.000 | 7.255 eV |
| ▸ | S32 | A' | 0.045 | 7.280 eV |
| ▸ | S33 | A" | 0.000 | 7.300 eV |
| ▸ | S34 | A" | 0.001 | 7.354 eV |
| ▸ | S35 | A' | 0.227 | 7.359 eV |
| ▸ | S36 | A" | 0.001 | 7.452 eV |
| ▸ | S37 | A' | 0.125 | 7.515 eV |
| ▸ | S38 | A" | 0.005 | 7.539 eV |
| ▸ | S39 | A" | 0.001 | 7.609 eV |
| ▸ | S40 | A' | 0.229 | 7.627 eV |
| ▸ | S41 | A" | 0.000 | 7.638 eV |
| ▸ | S42 | A" | 0.002 | 7.725 eV |
| ▸ | S43 | A" | 0.000 | 7.737 eV |
| ▸ | S44 | A" | 0.004 | 7.783 eV |
| ▸ | S45 | A' | 0.018 | 7.810 eV |
| ▸ | S46 | A" | 0.003 | 7.812 eV |
| ▸ | S47 | A" | 0.004 | 7.827 eV |
| ▸ | S48 | A" | 0.001 | 7.854 eV |
| ▸ | S49 | A' | 0.099 | 7.855 eV |
| ▸ | S50 | A' | 0.088 | 7.894 eV |
| ▸ | S51 | A" | 0.000 | 7.900 eV |
| ▸ | S52 | A" | 0.000 | 7.904 eV |
| ▸ | S53 | A' | 0.214 | 7.935 eV |
| ▸ | S54 | A" | 0.001 | 7.939 eV |
| ▸ | S55 | A' | 0.044 | 7.969 eV |
| ▸ | S56 | A" | 0.003 | 7.987 eV |
| ▸ | S57 | A' | 0.065 | 8.008 eV |
| ▸ | S58 | A" | 0.000 | 8.009 eV |
| ▸ | S59 | A' | 0.191 | 8.086 eV |
| ▸ | S60 | A" | 0.007 | 8.160 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27020.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:15:17
Added 2026-09-10 21:02:17
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-nonaen-14-one
Short Name CID9796713
PubChem CID 9796713
Formula C21H14N2O
Mass 310.4 u
Point Group Cs
Orientation xy
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-nonaen-14-one
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1596 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix