TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.107 | 4.118 eV |
| ▸ | S2 | A' | 0.342 | 4.362 eV |
| ▸ | S3 | A' | 0.105 | 4.889 eV |
| ▸ | S4 | A' | 0.123 | 5.059 eV |
| ▸ | S5 | A" | 0.000 | 5.078 eV |
| ▸ | S6 | A" | 0.000 | 5.094 eV |
| ▸ | S7 | A' | 1.157 | 5.177 eV |
| ▸ | S8 | A' | 0.325 | 5.419 eV |
| ▸ | S9 | A' | 0.317 | 5.583 eV |
| ▸ | S10 | A' | 0.109 | 5.706 eV |
| ▸ | S11 | A" | 0.000 | 5.835 eV |
| ▸ | S12 | A' | 0.102 | 5.836 eV |
| ▸ | S13 | A' | 0.057 | 5.989 eV |
| ▸ | S14 | A" | 0.000 | 6.065 eV |
| ▸ | S15 | A' | 0.038 | 6.097 eV |
| ▸ | S16 | A' | 0.059 | 6.129 eV |
| ▸ | S17 | A' | 0.026 | 6.258 eV |
| ▸ | S18 | A" | 0.000 | 6.327 eV |
| ▸ | S19 | A' | 0.372 | 6.418 eV |
| ▸ | S20 | A' | 0.259 | 6.531 eV |
| ▸ | S21 | A" | 0.000 | 6.577 eV |
| ▸ | S22 | A' | 0.160 | 6.583 eV |
| ▸ | S23 | A' | 0.078 | 6.682 eV |
| ▸ | S24 | A' | 0.149 | 6.723 eV |
| ▸ | S25 | A" | 0.000 | 6.756 eV |
| ▸ | S26 | A" | 0.000 | 6.824 eV |
| ▸ | S27 | A' | 0.026 | 6.835 eV |
| ▸ | S28 | A' | 0.056 | 6.857 eV |
| ▸ | S29 | A" | 0.003 | 6.966 eV |
| ▸ | S30 | A' | 0.076 | 6.998 eV |
| ▸ | S31 | A" | 0.003 | 7.135 eV |
| ▸ | S32 | A' | 0.001 | 7.168 eV |
| ▸ | S33 | A' | 0.057 | 7.244 eV |
| ▸ | S34 | A" | 0.000 | 7.267 eV |
| ▸ | S35 | A" | 0.002 | 7.342 eV |
| ▸ | S36 | A' | 0.380 | 7.367 eV |
| ▸ | S37 | A" | 0.001 | 7.405 eV |
| ▸ | S38 | A" | 0.000 | 7.408 eV |
| ▸ | S39 | A" | 0.000 | 7.445 eV |
| ▸ | S40 | A' | 0.204 | 7.472 eV |
| ▸ | S41 | A" | 0.000 | 7.479 eV |
| ▸ | S42 | A" | 0.002 | 7.542 eV |
| ▸ | S43 | A' | 0.117 | 7.557 eV |
| ▸ | S44 | A" | 0.001 | 7.570 eV |
| ▸ | S45 | A' | 0.076 | 7.588 eV |
| ▸ | S46 | A" | 0.007 | 7.620 eV |
| ▸ | S47 | A" | 0.000 | 7.641 eV |
| ▸ | S48 | A' | 0.024 | 7.678 eV |
| ▸ | S49 | A" | 0.003 | 7.691 eV |
| ▸ | S50 | A' | 0.023 | 7.738 eV |
| ▸ | S51 | A" | 0.000 | 7.759 eV |
| ▸ | S52 | A' | 0.103 | 7.788 eV |
| ▸ | S53 | A" | 0.000 | 7.794 eV |
| ▸ | S54 | A' | 0.117 | 7.803 eV |
| ▸ | S55 | A" | 0.000 | 7.804 eV |
| ▸ | S56 | A" | 0.001 | 7.851 eV |
| ▸ | S57 | A" | 0.000 | 7.883 eV |
| ▸ | S58 | A' | 0.030 | 7.914 eV |
| ▸ | S59 | A" | 0.000 | 7.922 eV |
| ▸ | S60 | A" | 0.003 | 7.959 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36787.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:34:07
Added 2026-09-10 20:29:17
Legacy ID None
System
Full Name 3-Thia-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one
Short Name CID11131268
PubChem CID 11131268
Formula C20H12N2OS
Mass 328.4 u
Point Group Cs
Orientation yx
Aliases 3-Thia-13,23-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
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 |
|---|---|---|---|---|---|---|---|
| 1464 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix