TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.878 | 2.902 eV |
| ▸ | S2 | — | 0.075 | 3.782 eV |
| ▸ | S3 | — | 0.065 | 3.983 eV |
| ▸ | S4 | — | 0.026 | 4.078 eV |
| ▸ | S5 | — | 0.001 | 4.169 eV |
| ▸ | S6 | — | 0.000 | 4.189 eV |
| ▸ | S7 | — | 0.015 | 4.260 eV |
| ▸ | S8 | — | 0.006 | 4.381 eV |
| ▸ | S9 | — | 0.036 | 4.446 eV |
| ▸ | S10 | — | 0.017 | 4.553 eV |
| ▸ | S11 | — | 0.006 | 4.558 eV |
| ▸ | S12 | — | 0.001 | 4.589 eV |
| ▸ | S13 | — | 0.006 | 4.730 eV |
| ▸ | S14 | — | 0.003 | 4.849 eV |
| ▸ | S15 | — | 0.003 | 4.854 eV |
| ▸ | S16 | — | 0.035 | 5.167 eV |
| ▸ | S17 | — | 0.236 | 5.301 eV |
| ▸ | S18 | — | 0.472 | 5.415 eV |
| ▸ | S19 | — | 0.059 | 5.568 eV |
| ▸ | S20 | — | 0.054 | 5.637 eV |
| ▸ | S21 | — | 0.030 | 5.751 eV |
| ▸ | S22 | — | 0.030 | 5.774 eV |
| ▸ | S23 | — | 0.006 | 5.798 eV |
| ▸ | S24 | — | 0.008 | 5.845 eV |
| ▸ | S25 | — | 0.024 | 5.870 eV |
| ▸ | S26 | — | 0.001 | 5.907 eV |
| ▸ | S27 | — | 0.027 | 5.961 eV |
| ▸ | S28 | — | 0.044 | 5.991 eV |
| ▸ | S29 | — | 0.145 | 6.082 eV |
| ▸ | S30 | — | 0.008 | 6.110 eV |
| ▸ | S31 | — | 0.156 | 6.127 eV |
| ▸ | S32 | — | 0.155 | 6.154 eV |
| ▸ | S33 | — | 0.009 | 6.165 eV |
| ▸ | S34 | — | 0.301 | 6.192 eV |
| ▸ | S35 | — | 0.043 | 6.270 eV |
| ▸ | S36 | — | 0.823 | 6.297 eV |
| ▸ | S37 | — | 0.026 | 6.320 eV |
| ▸ | S38 | — | 0.113 | 6.345 eV |
| ▸ | S39 | — | 0.116 | 6.462 eV |
| ▸ | S40 | — | 0.082 | 6.469 eV |
| ▸ | S41 | — | 0.003 | 6.510 eV |
| ▸ | S42 | — | 0.109 | 6.551 eV |
| ▸ | S43 | — | 0.022 | 6.598 eV |
| ▸ | S44 | — | 0.243 | 6.624 eV |
| ▸ | S45 | — | 0.210 | 6.658 eV |
| ▸ | S46 | — | 0.483 | 6.679 eV |
| ▸ | S47 | — | 0.022 | 6.696 eV |
| ▸ | S48 | — | 0.110 | 6.700 eV |
| ▸ | S49 | — | 0.054 | 6.718 eV |
| ▸ | S50 | — | 0.008 | 6.732 eV |
| ▸ | S51 | — | 0.023 | 6.755 eV |
| ▸ | S52 | — | 0.230 | 6.776 eV |
| ▸ | S53 | — | 0.072 | 6.785 eV |
| ▸ | S54 | — | 0.307 | 6.841 eV |
| ▸ | S55 | — | 0.244 | 6.870 eV |
| ▸ | S56 | — | 0.034 | 6.880 eV |
| ▸ | S57 | — | 0.004 | 6.911 eV |
| ▸ | S58 | — | 0.047 | 6.928 eV |
| ▸ | S59 | — | 0.013 | 6.971 eV |
| ▸ | S60 | — | 0.192 | 6.979 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -47336.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:32:20
Added 2026-09-15 10:27:41
Legacy ID None
System
Full Name 11-(4-Fluorophenyl)-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Short Name CID58490146
PubChem CID 58490146
Formula C32H17FN2O4
Mass 512.5 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 |
|---|---|---|---|---|---|---|---|
| 2299 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix