TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 2.634 eV |
| ▸ | S2 | — | 0.145 | 2.825 eV |
| ▸ | S3 | — | 0.271 | 3.218 eV |
| ▸ | S4 | — | 0.688 | 3.376 eV |
| ▸ | S5 | — | 0.322 | 3.526 eV |
| ▸ | S6 | — | 0.042 | 3.740 eV |
| ▸ | S7 | — | 0.044 | 3.756 eV |
| ▸ | S8 | — | 0.003 | 3.818 eV |
| ▸ | S9 | — | 0.161 | 3.874 eV |
| ▸ | S10 | — | 0.509 | 3.916 eV |
| ▸ | S11 | — | 0.084 | 3.994 eV |
| ▸ | S12 | — | 0.790 | 4.034 eV |
| ▸ | S13 | — | 0.184 | 4.094 eV |
| ▸ | S14 | — | 0.755 | 4.107 eV |
| ▸ | S15 | — | 0.185 | 4.236 eV |
| ▸ | S16 | — | 0.251 | 4.419 eV |
| ▸ | S17 | — | 0.005 | 4.524 eV |
| ▸ | S18 | — | 0.367 | 4.569 eV |
| ▸ | S19 | — | 0.353 | 4.615 eV |
| ▸ | S20 | — | 0.006 | 4.663 eV |
| ▸ | S21 | — | 0.085 | 4.680 eV |
| ▸ | S22 | — | 0.122 | 4.697 eV |
| ▸ | S23 | — | 0.014 | 4.723 eV |
| ▸ | S24 | — | 0.018 | 4.780 eV |
| ▸ | S25 | — | 0.037 | 4.827 eV |
| ▸ | S26 | — | 0.024 | 4.842 eV |
| ▸ | S27 | — | 0.203 | 4.892 eV |
| ▸ | S28 | — | 0.257 | 4.962 eV |
| ▸ | S29 | — | 0.073 | 4.972 eV |
| ▸ | S30 | — | 0.015 | 5.017 eV |
| ▸ | S31 | — | 0.033 | 5.044 eV |
| ▸ | S32 | — | 0.007 | 5.084 eV |
| ▸ | S33 | — | 0.021 | 5.131 eV |
| ▸ | S34 | — | 0.068 | 5.142 eV |
| ▸ | S35 | — | 0.057 | 5.222 eV |
| ▸ | S36 | — | 0.110 | 5.256 eV |
| ▸ | S37 | — | 0.019 | 5.335 eV |
| ▸ | S38 | — | 0.027 | 5.362 eV |
| ▸ | S39 | — | 0.051 | 5.381 eV |
| ▸ | S40 | — | 0.003 | 5.437 eV |
| ▸ | S41 | — | 0.077 | 5.481 eV |
| ▸ | S42 | — | 0.048 | 5.511 eV |
| ▸ | S43 | — | 0.015 | 5.553 eV |
| ▸ | S44 | — | 0.008 | 5.559 eV |
| ▸ | S45 | — | 0.019 | 5.590 eV |
| ▸ | S46 | — | 0.028 | 5.622 eV |
| ▸ | S47 | — | 0.039 | 5.628 eV |
| ▸ | S48 | — | 0.005 | 5.635 eV |
| ▸ | S49 | — | 0.009 | 5.658 eV |
| ▸ | S50 | — | 0.005 | 5.668 eV |
| ▸ | S51 | — | 0.018 | 5.690 eV |
| ▸ | S52 | — | 0.021 | 5.727 eV |
| ▸ | S53 | — | 0.010 | 5.745 eV |
| ▸ | S54 | — | 0.003 | 5.757 eV |
| ▸ | S55 | — | 0.005 | 5.786 eV |
| ▸ | S56 | — | 0.000 | 5.813 eV |
| ▸ | S57 | — | 0.011 | 5.832 eV |
| ▸ | S58 | — | 0.038 | 5.846 eV |
| ▸ | S59 | — | 0.055 | 5.894 eV |
| ▸ | S60 | — | 0.004 | 5.937 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -220346.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 17:26:00
Added 2026-09-15 09:19:52
Legacy ID None
System
Full Name 5,16-Difluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
Short Name CID141655030
PubChem CID 141655030
Formula C34H12F4S4Se2
Mass 782.6 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2226 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix