TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 1.228 | 2.961 eV |
| ▸ | S2 | A" | 0.000 | 3.891 eV |
| ▸ | S3 | A" | 0.000 | 4.104 eV |
| ▸ | S4 | A' | 0.017 | 4.125 eV |
| ▸ | S5 | A" | 0.000 | 4.155 eV |
| ▸ | S6 | A' | 0.052 | 4.156 eV |
| ▸ | S7 | A" | 0.000 | 4.371 eV |
| ▸ | S8 | A' | 0.006 | 4.454 eV |
| ▸ | S9 | A' | 0.000 | 4.471 eV |
| ▸ | S10 | A" | 0.000 | 4.484 eV |
| ▸ | S11 | A' | 0.000 | 4.596 eV |
| ▸ | S12 | A' | 0.000 | 4.611 eV |
| ▸ | S13 | A" | 0.000 | 4.617 eV |
| ▸ | S14 | A" | 0.000 | 4.795 eV |
| ▸ | S15 | A' | 0.003 | 4.919 eV |
| ▸ | S16 | A" | 0.000 | 4.949 eV |
| ▸ | S17 | A' | 0.001 | 5.153 eV |
| ▸ | S18 | A" | 0.000 | 5.355 eV |
| ▸ | S19 | A" | 0.072 | 5.542 eV |
| ▸ | S20 | A' | 0.003 | 5.543 eV |
| ▸ | S21 | A" | 0.000 | 5.625 eV |
| ▸ | S22 | A' | 0.435 | 5.638 eV |
| ▸ | S23 | A' | 0.023 | 5.770 eV |
| ▸ | S24 | A" | 0.000 | 5.804 eV |
| ▸ | S25 | A' | 0.000 | 5.855 eV |
| ▸ | S26 | A' | 0.000 | 5.894 eV |
| ▸ | S27 | A' | 0.011 | 5.981 eV |
| ▸ | S28 | A" | 0.311 | 6.007 eV |
| ▸ | S29 | A" | 0.281 | 6.048 eV |
| ▸ | S30 | A" | 0.019 | 6.069 eV |
| ▸ | S31 | A' | 0.009 | 6.085 eV |
| ▸ | S32 | A" | 0.258 | 6.123 eV |
| ▸ | S33 | A' | 0.001 | 6.143 eV |
| ▸ | S34 | A" | 0.001 | 6.156 eV |
| ▸ | S35 | A' | 0.263 | 6.224 eV |
| ▸ | S36 | A" | 0.066 | 6.225 eV |
| ▸ | S37 | A' | 0.003 | 6.298 eV |
| ▸ | S38 | A" | 0.007 | 6.305 eV |
| ▸ | S39 | A' | 0.018 | 6.312 eV |
| ▸ | S40 | A" | 0.585 | 6.384 eV |
| ▸ | S41 | A" | 0.692 | 6.471 eV |
| ▸ | S42 | A' | 0.001 | 6.482 eV |
| ▸ | S43 | A' | 0.000 | 6.504 eV |
| ▸ | S44 | A" | 1.219 | 6.511 eV |
| ▸ | S45 | A' | 0.000 | 6.535 eV |
| ▸ | S46 | A" | 0.081 | 6.543 eV |
| ▸ | S47 | A' | 0.001 | 6.546 eV |
| ▸ | S48 | A' | 0.000 | 6.604 eV |
| ▸ | S49 | A" | 0.184 | 6.639 eV |
| ▸ | S50 | A' | 0.000 | 6.650 eV |
| ▸ | S51 | A' | 0.025 | 6.689 eV |
| ▸ | S52 | A" | 0.084 | 6.693 eV |
| ▸ | S53 | A' | 0.107 | 6.701 eV |
| ▸ | S54 | A" | 0.194 | 6.707 eV |
| ▸ | S55 | A' | 0.002 | 6.747 eV |
| ▸ | S56 | A" | 0.135 | 6.753 eV |
| ▸ | S57 | A' | 0.421 | 6.757 eV |
| ▸ | S58 | A" | 0.233 | 6.794 eV |
| ▸ | S59 | A' | 0.001 | 6.827 eV |
| ▸ | S60 | A' | 0.004 | 6.844 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -59586.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 06:39:18
Added 2026-09-15 10:32:08
Legacy ID None
System
Full Name 7,18-Bis(2,4-difluorophenyl)-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 CID58660864
PubChem CID 58660864
Formula C36H14F4N2O4
Mass 614.5 u
Point Group Cs
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 2304 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix