TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.028 | 1.556 eV |
| ▸ | S2 | — | 0.054 | 2.060 eV |
| ▸ | S3 | — | 0.020 | 2.678 eV |
| ▸ | S4 | — | 0.580 | 2.707 eV |
| ▸ | S5 | — | 1.399 | 3.046 eV |
| ▸ | S6 | — | 0.251 | 3.217 eV |
| ▸ | S7 | — | 0.143 | 3.263 eV |
| ▸ | S8 | — | 0.041 | 3.417 eV |
| ▸ | S9 | — | 0.373 | 3.522 eV |
| ▸ | S10 | — | 0.082 | 3.742 eV |
| ▸ | S11 | — | 0.014 | 3.815 eV |
| ▸ | S12 | — | 0.073 | 3.978 eV |
| ▸ | S13 | — | 0.046 | 4.114 eV |
| ▸ | S14 | — | 0.008 | 4.142 eV |
| ▸ | S15 | — | 0.049 | 4.189 eV |
| ▸ | S16 | — | 0.083 | 4.247 eV |
| ▸ | S17 | — | 0.005 | 4.372 eV |
| ▸ | S18 | — | 0.078 | 4.396 eV |
| ▸ | S19 | — | 0.028 | 4.426 eV |
| ▸ | S20 | — | 0.081 | 4.495 eV |
| ▸ | S21 | — | 0.047 | 4.528 eV |
| ▸ | S22 | — | 0.066 | 4.550 eV |
| ▸ | S23 | — | 0.047 | 4.621 eV |
| ▸ | S24 | — | 0.001 | 4.712 eV |
| ▸ | S25 | — | 0.082 | 4.732 eV |
| ▸ | S26 | — | 0.003 | 4.821 eV |
| ▸ | S27 | — | 0.379 | 4.851 eV |
| ▸ | S28 | — | 0.160 | 4.861 eV |
| ▸ | S29 | — | 0.051 | 4.935 eV |
| ▸ | S30 | — | 0.010 | 4.960 eV |
| ▸ | S31 | — | 0.004 | 5.001 eV |
| ▸ | S32 | — | 0.045 | 5.040 eV |
| ▸ | S33 | — | 0.217 | 5.085 eV |
| ▸ | S34 | — | 0.030 | 5.105 eV |
| ▸ | S35 | — | 0.017 | 5.162 eV |
| ▸ | S36 | — | 0.019 | 5.191 eV |
| ▸ | S37 | — | 0.002 | 5.231 eV |
| ▸ | S38 | — | 0.008 | 5.239 eV |
| ▸ | S39 | — | 0.080 | 5.267 eV |
| ▸ | S40 | — | 0.013 | 5.270 eV |
| ▸ | S41 | — | 0.019 | 5.311 eV |
| ▸ | S42 | — | 0.022 | 5.344 eV |
| ▸ | S43 | — | 0.016 | 5.369 eV |
| ▸ | S44 | — | 0.008 | 5.384 eV |
| ▸ | S45 | — | 0.016 | 5.400 eV |
| ▸ | S46 | — | 0.108 | 5.452 eV |
| ▸ | S47 | — | 0.043 | 5.459 eV |
| ▸ | S48 | — | 0.003 | 5.483 eV |
| ▸ | S49 | — | 0.014 | 5.532 eV |
| ▸ | S50 | — | 0.002 | 5.607 eV |
| ▸ | S51 | — | 0.024 | 5.634 eV |
| ▸ | S52 | — | 0.043 | 5.653 eV |
| ▸ | S53 | — | 0.010 | 5.674 eV |
| ▸ | S54 | — | 0.053 | 5.721 eV |
| ▸ | S55 | — | 0.019 | 5.741 eV |
| ▸ | S56 | — | 0.066 | 5.767 eV |
| ▸ | S57 | — | 0.007 | 5.805 eV |
| ▸ | S58 | — | 0.033 | 5.864 eV |
| ▸ | S59 | — | 0.078 | 5.900 eV |
| ▸ | S60 | — | 0.001 | 5.909 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -321016.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 14:26:11
Added 2026-09-15 09:28:31
Legacy ID None
System
Full Name 7,18-Difluoro-6,17-bis(3-fluoroselenophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
Short Name CID141655052
PubChem CID 141655052
Formula C26H8F4S2Se4
Mass 776.3 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2236 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix