TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.231 | 3.611 eV |
| ▸ | S2 | B | 0.315 | 4.027 eV |
| ▸ | S3 | A | 0.000 | 4.040 eV |
| ▸ | S4 | A | 0.000 | 4.167 eV |
| ▸ | S5 | B | 4.103 | 4.600 eV |
| ▸ | S6 | B | 0.000 | 4.727 eV |
| ▸ | S7 | B | 0.114 | 4.866 eV |
| ▸ | S8 | A | 0.000 | 4.923 eV |
| ▸ | S9 | A | 0.009 | 5.176 eV |
| ▸ | S10 | B | 0.065 | 5.181 eV |
| ▸ | S11 | A | 0.001 | 5.239 eV |
| ▸ | S12 | A | 0.000 | 5.256 eV |
| ▸ | S13 | B | 0.501 | 5.317 eV |
| ▸ | S14 | A | 0.000 | 5.422 eV |
| ▸ | S15 | A | 0.000 | 5.549 eV |
| ▸ | S16 | B | 0.113 | 5.550 eV |
| ▸ | S17 | B | 0.611 | 5.619 eV |
| ▸ | S18 | A | 0.000 | 5.687 eV |
| ▸ | S19 | B | 0.112 | 5.732 eV |
| ▸ | S20 | A | 0.000 | 5.792 eV |
| ▸ | S21 | B | 0.047 | 5.866 eV |
| ▸ | S22 | A | 0.001 | 5.881 eV |
| ▸ | S23 | B | 0.018 | 5.885 eV |
| ▸ | S24 | B | 0.001 | 5.890 eV |
| ▸ | S25 | A | 0.000 | 6.030 eV |
| ▸ | S26 | A | 0.000 | 6.074 eV |
| ▸ | S27 | B | 0.167 | 6.164 eV |
| ▸ | S28 | A | 0.000 | 6.218 eV |
| ▸ | S29 | B | 0.165 | 6.254 eV |
| ▸ | S30 | A | 0.002 | 6.301 eV |
| ▸ | S31 | B | 0.010 | 6.313 eV |
| ▸ | S32 | A | 0.004 | 6.344 eV |
| ▸ | S33 | B | 0.066 | 6.380 eV |
| ▸ | S34 | A | 0.025 | 6.388 eV |
| ▸ | S35 | B | 0.547 | 6.438 eV |
| ▸ | S36 | A | 0.000 | 6.486 eV |
| ▸ | S37 | B | 0.032 | 6.500 eV |
| ▸ | S38 | B | 0.078 | 6.506 eV |
| ▸ | S39 | A | 0.001 | 6.610 eV |
| ▸ | S40 | B | 0.035 | 6.638 eV |
| ▸ | S41 | A | 0.005 | 6.643 eV |
| ▸ | S42 | B | 0.518 | 6.704 eV |
| ▸ | S43 | A | 0.000 | 6.757 eV |
| ▸ | S44 | B | 0.023 | 6.780 eV |
| ▸ | S45 | A | 0.003 | 6.787 eV |
| ▸ | S46 | B | 0.002 | 6.799 eV |
| ▸ | S47 | A | 0.002 | 6.819 eV |
| ▸ | S48 | B | 0.011 | 6.863 eV |
| ▸ | S49 | A | 0.000 | 6.874 eV |
| ▸ | S50 | B | 0.069 | 6.883 eV |
| ▸ | S51 | A | 0.000 | 6.889 eV |
| ▸ | S52 | B | 0.024 | 6.900 eV |
| ▸ | S53 | A | 0.004 | 6.916 eV |
| ▸ | S54 | B | 0.004 | 6.920 eV |
| ▸ | S55 | A | 0.003 | 6.928 eV |
| ▸ | S56 | B | 0.002 | 6.977 eV |
| ▸ | S57 | A | 0.000 | 6.982 eV |
| ▸ | S58 | A | 0.001 | 7.002 eV |
| ▸ | S59 | B | 0.171 | 7.073 eV |
| ▸ | S60 | A | 0.002 | 7.099 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -62644.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 19:36:52
Added 2026-09-15 08:07:12
Legacy ID None
System
Full Name 6,18-Bis(4-fluorophenyl)-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
Short Name CID134463559
PubChem CID 134463559
Formula C34H18F2S2
Mass 528.6 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2145 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix