TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.048 | 4.158 eV |
| ▸ | S2 | — | 0.646 | 4.325 eV |
| ▸ | S3 | — | 0.188 | 5.023 eV |
| ▸ | S4 | — | 0.025 | 5.037 eV |
| ▸ | S5 | — | 0.155 | 5.171 eV |
| ▸ | S6 | — | 0.585 | 5.370 eV |
| ▸ | S7 | — | 0.136 | 5.544 eV |
| ▸ | S8 | — | 0.077 | 5.726 eV |
| ▸ | S9 | — | 0.037 | 5.910 eV |
| ▸ | S10 | — | 0.186 | 5.951 eV |
| ▸ | S11 | — | 0.100 | 5.991 eV |
| ▸ | S12 | — | 0.031 | 6.048 eV |
| ▸ | S13 | — | 0.148 | 6.183 eV |
| ▸ | S14 | — | 0.008 | 6.195 eV |
| ▸ | S15 | — | 0.001 | 6.327 eV |
| ▸ | S16 | — | 0.008 | 6.464 eV |
| ▸ | S17 | — | 0.183 | 6.480 eV |
| ▸ | S18 | — | 0.511 | 6.567 eV |
| ▸ | S19 | — | 0.025 | 6.612 eV |
| ▸ | S20 | — | 0.364 | 6.649 eV |
| ▸ | S21 | — | 0.257 | 6.705 eV |
| ▸ | S22 | — | 0.001 | 6.770 eV |
| ▸ | S23 | — | 0.014 | 6.835 eV |
| ▸ | S24 | — | 0.041 | 6.876 eV |
| ▸ | S25 | — | 0.116 | 6.923 eV |
| ▸ | S26 | — | 0.028 | 7.019 eV |
| ▸ | S27 | — | 0.024 | 7.093 eV |
| ▸ | S28 | — | 0.002 | 7.140 eV |
| ▸ | S29 | — | 0.003 | 7.203 eV |
| ▸ | S30 | — | 0.079 | 7.244 eV |
| ▸ | S31 | — | 0.015 | 7.286 eV |
| ▸ | S32 | — | 0.014 | 7.321 eV |
| ▸ | S33 | — | 0.025 | 7.335 eV |
| ▸ | S34 | — | 0.159 | 7.369 eV |
| ▸ | S35 | — | 0.005 | 7.386 eV |
| ▸ | S36 | — | 0.028 | 7.420 eV |
| ▸ | S37 | — | 0.032 | 7.446 eV |
| ▸ | S38 | — | 0.127 | 7.482 eV |
| ▸ | S39 | — | 0.006 | 7.539 eV |
| ▸ | S40 | — | 0.007 | 7.575 eV |
| ▸ | S41 | — | 0.007 | 7.593 eV |
| ▸ | S42 | — | 0.046 | 7.616 eV |
| ▸ | S43 | — | 0.038 | 7.649 eV |
| ▸ | S44 | — | 0.021 | 7.691 eV |
| ▸ | S45 | — | 0.004 | 7.704 eV |
| ▸ | S46 | — | 0.011 | 7.740 eV |
| ▸ | S47 | — | 0.004 | 7.758 eV |
| ▸ | S48 | — | 0.031 | 7.787 eV |
| ▸ | S49 | — | 0.091 | 7.791 eV |
| ▸ | S50 | — | 0.007 | 7.811 eV |
| ▸ | S51 | — | 0.019 | 7.843 eV |
| ▸ | S52 | — | 0.108 | 7.888 eV |
| ▸ | S53 | — | 0.061 | 7.898 eV |
| ▸ | S54 | — | 0.012 | 7.918 eV |
| ▸ | S55 | — | 0.038 | 7.927 eV |
| ▸ | S56 | — | 0.071 | 7.959 eV |
| ▸ | S57 | — | 0.040 | 7.970 eV |
| ▸ | S58 | — | 0.003 | 7.994 eV |
| ▸ | S59 | — | 0.004 | 8.036 eV |
| ▸ | S60 | — | 0.017 | 8.042 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28090.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:07:59
Added 2026-09-10 20:40:21
Legacy ID None
System
Full Name 3,13-Diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-12-one
Short Name CID16105503
PubChem CID 16105503
Formula C22H16N2O
Mass 324.4 u
Point Group C1
Orientation xy
Aliases 3,13-Diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-12-one
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 |
|---|---|---|---|---|---|---|---|
| 1505 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix