TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.058 | 4.203 eV |
| ▸ | S2 | A' | 0.288 | 4.446 eV |
| ▸ | S3 | A' | 0.099 | 4.898 eV |
| ▸ | S4 | A" | 0.000 | 5.063 eV |
| ▸ | S5 | A' | 0.340 | 5.139 eV |
| ▸ | S6 | A' | 1.151 | 5.161 eV |
| ▸ | S7 | A" | 0.000 | 5.210 eV |
| ▸ | S8 | A' | 0.190 | 5.512 eV |
| ▸ | S9 | A' | 0.124 | 5.717 eV |
| ▸ | S10 | A' | 0.681 | 5.762 eV |
| ▸ | S11 | A" | 0.000 | 5.895 eV |
| ▸ | S12 | A' | 0.019 | 5.897 eV |
| ▸ | S13 | A' | 0.016 | 5.943 eV |
| ▸ | S14 | A" | 0.000 | 6.167 eV |
| ▸ | S15 | A" | 0.000 | 6.213 eV |
| ▸ | S16 | A' | 0.024 | 6.224 eV |
| ▸ | S17 | A' | 0.052 | 6.299 eV |
| ▸ | S18 | A' | 0.129 | 6.338 eV |
| ▸ | S19 | A' | 0.114 | 6.398 eV |
| ▸ | S20 | A' | 0.236 | 6.510 eV |
| ▸ | S21 | A' | 0.124 | 6.591 eV |
| ▸ | S22 | A' | 0.036 | 6.643 eV |
| ▸ | S23 | A' | 0.090 | 6.684 eV |
| ▸ | S24 | A" | 0.001 | 6.706 eV |
| ▸ | S25 | A" | 0.000 | 6.797 eV |
| ▸ | S26 | A" | 0.001 | 6.823 eV |
| ▸ | S27 | A' | 0.054 | 6.851 eV |
| ▸ | S28 | A' | 0.134 | 6.903 eV |
| ▸ | S29 | A" | 0.001 | 6.936 eV |
| ▸ | S30 | A' | 0.027 | 6.951 eV |
| ▸ | S31 | A' | 0.164 | 7.054 eV |
| ▸ | S32 | A" | 0.001 | 7.104 eV |
| ▸ | S33 | A" | 0.001 | 7.219 eV |
| ▸ | S34 | A' | 0.197 | 7.220 eV |
| ▸ | S35 | A" | 0.000 | 7.254 eV |
| ▸ | S36 | A" | 0.003 | 7.291 eV |
| ▸ | S37 | A' | 0.008 | 7.301 eV |
| ▸ | S38 | A" | 0.000 | 7.327 eV |
| ▸ | S39 | A' | 0.078 | 7.389 eV |
| ▸ | S40 | A" | 0.003 | 7.402 eV |
| ▸ | S41 | A" | 0.000 | 7.441 eV |
| ▸ | S42 | A" | 0.001 | 7.536 eV |
| ▸ | S43 | A' | 0.005 | 7.567 eV |
| ▸ | S44 | A" | 0.000 | 7.569 eV |
| ▸ | S45 | A" | 0.001 | 7.613 eV |
| ▸ | S46 | A' | 0.193 | 7.665 eV |
| ▸ | S47 | A" | 0.000 | 7.712 eV |
| ▸ | S48 | A' | 0.033 | 7.723 eV |
| ▸ | S49 | A" | 0.003 | 7.740 eV |
| ▸ | S50 | A" | 0.003 | 7.794 eV |
| ▸ | S51 | A" | 0.003 | 7.814 eV |
| ▸ | S52 | A' | 0.195 | 7.816 eV |
| ▸ | S53 | A" | 0.002 | 7.871 eV |
| ▸ | S54 | A" | 0.002 | 7.883 eV |
| ▸ | S55 | A" | 0.001 | 7.893 eV |
| ▸ | S56 | A' | 0.032 | 7.898 eV |
| ▸ | S57 | A' | 0.040 | 7.918 eV |
| ▸ | S58 | A' | 0.148 | 7.920 eV |
| ▸ | S59 | A" | 0.004 | 7.957 eV |
| ▸ | S60 | A" | 0.002 | 7.974 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36787.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:29:56
Added 2026-09-10 21:02:57
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-12-one
Short Name CID9840393
PubChem CID 9840393
Formula C20H12N2OS
Mass 328.4 u
Point Group Cs
Orientation xy
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-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 |
|---|---|---|---|---|---|---|---|
| 1598 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix