TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 2.001 | 3.845 eV |
| ▸ | S2 | A' | 0.473 | 3.927 eV |
| ▸ | S3 | A' | 0.098 | 3.946 eV |
| ▸ | S4 | A' | 0.010 | 4.054 eV |
| ▸ | S5 | A' | 2.306 | 4.101 eV |
| ▸ | S6 | A' | 0.011 | 4.363 eV |
| ▸ | S7 | A' | 0.068 | 4.371 eV |
| ▸ | S8 | A" | 0.000 | 4.587 eV |
| ▸ | S9 | A' | 0.083 | 4.607 eV |
| ▸ | S10 | A" | 0.000 | 4.650 eV |
| ▸ | S11 | A' | 0.297 | 4.668 eV |
| ▸ | S12 | A" | 0.000 | 4.742 eV |
| ▸ | S13 | A" | 0.000 | 4.766 eV |
| ▸ | S14 | A' | 0.018 | 4.797 eV |
| ▸ | S15 | A' | 0.052 | 4.884 eV |
| ▸ | S16 | A" | 0.000 | 4.901 eV |
| ▸ | S17 | A" | 0.000 | 5.038 eV |
| ▸ | S18 | A' | 0.020 | 5.100 eV |
| ▸ | S19 | A" | 0.000 | 5.171 eV |
| ▸ | S20 | A' | 0.190 | 5.172 eV |
| ▸ | S21 | A' | 0.095 | 5.249 eV |
| ▸ | S22 | A" | 0.000 | 5.255 eV |
| ▸ | S23 | A' | 0.049 | 5.266 eV |
| ▸ | S24 | A' | 0.015 | 5.296 eV |
| ▸ | S25 | A" | 0.000 | 5.316 eV |
| ▸ | S26 | A' | 0.189 | 5.362 eV |
| ▸ | S27 | A" | 0.000 | 5.400 eV |
| ▸ | S28 | A' | 0.467 | 5.452 eV |
| ▸ | S29 | A' | 0.123 | 5.488 eV |
| ▸ | S30 | A' | 0.030 | 5.569 eV |
| ▸ | S31 | A' | 0.007 | 5.619 eV |
| ▸ | S32 | A' | 0.009 | 5.658 eV |
| ▸ | S33 | A' | 0.006 | 5.674 eV |
| ▸ | S34 | A" | 0.000 | 5.691 eV |
| ▸ | S35 | A' | 0.014 | 5.775 eV |
| ▸ | S36 | A' | 0.015 | 5.811 eV |
| ▸ | S37 | A' | 0.030 | 5.877 eV |
| ▸ | S38 | A' | 0.001 | 5.900 eV |
| ▸ | S39 | A" | 0.000 | 5.918 eV |
| ▸ | S40 | A' | 0.005 | 5.975 eV |
| ▸ | S41 | A" | 0.000 | 6.009 eV |
| ▸ | S42 | A' | 0.001 | 6.037 eV |
| ▸ | S43 | A' | 0.009 | 6.082 eV |
| ▸ | S44 | A' | 0.057 | 6.097 eV |
| ▸ | S45 | A' | 0.014 | 6.125 eV |
| ▸ | S46 | A" | 0.000 | 6.132 eV |
| ▸ | S47 | A' | 0.101 | 6.157 eV |
| ▸ | S48 | A' | 0.036 | 6.173 eV |
| ▸ | S49 | A' | 0.261 | 6.218 eV |
| ▸ | S50 | A' | 0.249 | 6.254 eV |
| ▸ | S51 | A" | 0.000 | 6.283 eV |
| ▸ | S52 | A" | 0.000 | 6.286 eV |
| ▸ | S53 | A' | 0.008 | 6.297 eV |
| ▸ | S54 | A' | 0.013 | 6.320 eV |
| ▸ | S55 | A" | 0.000 | 6.353 eV |
| ▸ | S56 | A' | 0.019 | 6.361 eV |
| ▸ | S57 | A" | 0.002 | 6.368 eV |
| ▸ | S58 | A' | 0.004 | 6.374 eV |
| ▸ | S59 | A' | 0.020 | 6.431 eV |
| ▸ | S60 | A" | 0.000 | 6.449 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -326691.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 01:27:26
Added 2026-09-15 09:09:15
Legacy ID None
System
Full Name 5-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene
Short Name CID141655006
PubChem CID 141655006
Formula C34H13F3S2Se4
Mass 858.5 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2214 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix