TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.147 | 4.187 eV |
| ▸ | S2 | — | 0.607 | 4.433 eV |
| ▸ | S3 | — | 0.071 | 4.775 eV |
| ▸ | S4 | — | 0.419 | 4.999 eV |
| ▸ | S5 | — | 0.015 | 5.017 eV |
| ▸ | S6 | — | 0.000 | 5.055 eV |
| ▸ | S7 | — | 0.066 | 5.256 eV |
| ▸ | S8 | — | 0.060 | 5.259 eV |
| ▸ | S9 | — | 0.117 | 5.428 eV |
| ▸ | S10 | — | 0.005 | 5.556 eV |
| ▸ | S11 | — | 0.001 | 5.587 eV |
| ▸ | S12 | — | 0.000 | 5.738 eV |
| ▸ | S13 | — | 0.300 | 5.803 eV |
| ▸ | S14 | — | 0.015 | 5.886 eV |
| ▸ | S15 | — | 0.029 | 5.926 eV |
| ▸ | S16 | — | 0.173 | 5.967 eV |
| ▸ | S17 | — | 0.029 | 6.068 eV |
| ▸ | S18 | — | 0.014 | 6.196 eV |
| ▸ | S19 | — | 0.003 | 6.235 eV |
| ▸ | S20 | — | 0.045 | 6.254 eV |
| ▸ | S21 | — | 0.039 | 6.422 eV |
| ▸ | S22 | — | 0.040 | 6.438 eV |
| ▸ | S23 | — | 0.822 | 6.524 eV |
| ▸ | S24 | — | 0.573 | 6.589 eV |
| ▸ | S25 | — | 0.070 | 6.630 eV |
| ▸ | S26 | — | 0.039 | 6.658 eV |
| ▸ | S27 | — | 0.016 | 6.696 eV |
| ▸ | S28 | — | 0.165 | 6.725 eV |
| ▸ | S29 | — | 0.076 | 6.778 eV |
| ▸ | S30 | — | 0.025 | 6.803 eV |
| ▸ | S31 | — | 0.112 | 6.812 eV |
| ▸ | S32 | — | 0.096 | 6.826 eV |
| ▸ | S33 | — | 0.071 | 6.865 eV |
| ▸ | S34 | — | 0.211 | 6.921 eV |
| ▸ | S35 | — | 0.433 | 6.999 eV |
| ▸ | S36 | — | 0.008 | 7.027 eV |
| ▸ | S37 | — | 0.183 | 7.079 eV |
| ▸ | S38 | — | 0.053 | 7.080 eV |
| ▸ | S39 | — | 0.006 | 7.136 eV |
| ▸ | S40 | — | 0.047 | 7.178 eV |
| ▸ | S41 | — | 0.012 | 7.216 eV |
| ▸ | S42 | — | 0.012 | 7.273 eV |
| ▸ | S43 | — | 0.003 | 7.288 eV |
| ▸ | S44 | — | 0.025 | 7.308 eV |
| ▸ | S45 | — | 0.031 | 7.328 eV |
| ▸ | S46 | — | 0.007 | 7.363 eV |
| ▸ | S47 | — | 0.056 | 7.379 eV |
| ▸ | S48 | — | 0.007 | 7.386 eV |
| ▸ | S49 | — | 0.005 | 7.397 eV |
| ▸ | S50 | — | 0.019 | 7.418 eV |
| ▸ | S51 | — | 0.004 | 7.439 eV |
| ▸ | S52 | — | 0.007 | 7.445 eV |
| ▸ | S53 | — | 0.000 | 7.458 eV |
| ▸ | S54 | — | 0.003 | 7.470 eV |
| ▸ | S55 | — | 0.000 | 7.473 eV |
| ▸ | S56 | — | 0.000 | 7.512 eV |
| ▸ | S57 | — | 0.001 | 7.519 eV |
| ▸ | S58 | — | 0.063 | 7.557 eV |
| ▸ | S59 | — | 0.000 | 7.596 eV |
| ▸ | S60 | — | 0.019 | 7.628 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -58055.25
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 13:44:23
Added 2026-09-14 07:44:53
Legacy ID None
System
Full Name 2-[4-[4-(Trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
Short Name CID156519996
PubChem CID 156519996
Formula C27H15F3S2
Mass 460.5 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 |
|---|---|---|---|---|---|---|---|
| 1884 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix