TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.009 | 1.037 eV |
| ▸ | S2 | — | 0.011 | 1.678 eV |
| ▸ | S3 | — | 0.088 | 1.848 eV |
| ▸ | S4 | — | 1.447 | 2.490 eV |
| ▸ | S5 | — | 0.036 | 2.811 eV |
| ▸ | S6 | — | 0.015 | 2.965 eV |
| ▸ | S7 | — | 0.101 | 3.043 eV |
| ▸ | S8 | — | 0.055 | 3.167 eV |
| ▸ | S9 | — | 0.100 | 3.238 eV |
| ▸ | S10 | — | 0.031 | 3.304 eV |
| ▸ | S11 | — | 0.378 | 3.402 eV |
| ▸ | S12 | — | 0.162 | 3.479 eV |
| ▸ | S13 | — | 0.005 | 3.633 eV |
| ▸ | S14 | — | 0.069 | 3.709 eV |
| ▸ | S15 | — | 0.133 | 3.715 eV |
| ▸ | S16 | — | 0.004 | 3.748 eV |
| ▸ | S17 | — | 0.021 | 3.903 eV |
| ▸ | S18 | — | 0.082 | 4.075 eV |
| ▸ | S19 | — | 0.087 | 4.132 eV |
| ▸ | S20 | — | 0.011 | 4.162 eV |
| ▸ | S21 | — | 0.004 | 4.196 eV |
| ▸ | S22 | — | 0.004 | 4.204 eV |
| ▸ | S23 | — | 0.005 | 4.215 eV |
| ▸ | S24 | — | 0.043 | 4.248 eV |
| ▸ | S25 | — | 0.194 | 4.283 eV |
| ▸ | S26 | — | 0.027 | 4.368 eV |
| ▸ | S27 | — | 0.157 | 4.379 eV |
| ▸ | S28 | — | 0.079 | 4.467 eV |
| ▸ | S29 | — | 0.059 | 4.485 eV |
| ▸ | S30 | — | 0.080 | 4.532 eV |
| ▸ | S31 | — | 0.002 | 4.570 eV |
| ▸ | S32 | — | 0.014 | 4.615 eV |
| ▸ | S33 | — | 0.137 | 4.624 eV |
| ▸ | S34 | — | 0.123 | 4.653 eV |
| ▸ | S35 | — | 0.004 | 4.682 eV |
| ▸ | S36 | — | 0.001 | 4.744 eV |
| ▸ | S37 | — | 0.312 | 4.788 eV |
| ▸ | S38 | — | 0.127 | 4.832 eV |
| ▸ | S39 | — | 0.303 | 4.853 eV |
| ▸ | S40 | — | 0.127 | 4.867 eV |
| ▸ | S41 | — | 0.183 | 4.892 eV |
| ▸ | S42 | — | 0.019 | 4.927 eV |
| ▸ | S43 | — | 0.022 | 4.959 eV |
| ▸ | S44 | — | 0.008 | 4.981 eV |
| ▸ | S45 | — | 0.012 | 4.983 eV |
| ▸ | S46 | — | 0.053 | 5.004 eV |
| ▸ | S47 | — | 0.108 | 5.021 eV |
| ▸ | S48 | — | 0.004 | 5.070 eV |
| ▸ | S49 | — | 0.016 | 5.085 eV |
| ▸ | S50 | — | 0.033 | 5.111 eV |
| ▸ | S51 | — | 0.045 | 5.131 eV |
| ▸ | S52 | — | 0.004 | 5.169 eV |
| ▸ | S53 | — | 0.051 | 5.189 eV |
| ▸ | S54 | — | 0.099 | 5.215 eV |
| ▸ | S55 | — | 0.269 | 5.226 eV |
| ▸ | S56 | — | 0.143 | 5.233 eV |
| ▸ | S57 | — | 0.079 | 5.294 eV |
| ▸ | S58 | — | 0.037 | 5.303 eV |
| ▸ | S59 | — | 0.093 | 5.336 eV |
| ▸ | S60 | — | 0.017 | 5.354 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -329378.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-13 08:13:42
Added 2026-09-15 09:00:06
Legacy ID None
System
Full Name 7,18-Difluoro-6,17-bis(3-fluoro-1-benzoselenophen-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 CID141654988
PubChem CID 141654988
Formula C34H12F4S2Se4
Mass 876.5 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 |
|---|---|---|---|---|---|---|---|
| 2203 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix