TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.236 | 2.959 eV |
| ▸ | S2 | — | 0.000 | 3.892 eV |
| ▸ | S3 | — | 0.000 | 4.049 eV |
| ▸ | S4 | — | 0.000 | 4.130 eV |
| ▸ | S5 | — | 0.066 | 4.150 eV |
| ▸ | S6 | — | 0.000 | 4.180 eV |
| ▸ | S7 | — | 0.000 | 4.263 eV |
| ▸ | S8 | — | 0.000 | 4.397 eV |
| ▸ | S9 | — | 0.000 | 4.470 eV |
| ▸ | S10 | — | 0.000 | 4.496 eV |
| ▸ | S11 | — | 0.000 | 4.541 eV |
| ▸ | S12 | — | 0.000 | 4.615 eV |
| ▸ | S13 | — | 0.000 | 4.624 eV |
| ▸ | S14 | — | 0.001 | 4.755 eV |
| ▸ | S15 | — | 0.000 | 4.975 eV |
| ▸ | S16 | — | 0.009 | 5.010 eV |
| ▸ | S17 | — | 0.000 | 5.177 eV |
| ▸ | S18 | — | 0.000 | 5.287 eV |
| ▸ | S19 | — | 0.008 | 5.528 eV |
| ▸ | S20 | — | 0.019 | 5.547 eV |
| ▸ | S21 | — | 0.010 | 5.632 eV |
| ▸ | S22 | — | 0.437 | 5.632 eV |
| ▸ | S23 | — | 0.013 | 5.786 eV |
| ▸ | S24 | — | 0.000 | 5.809 eV |
| ▸ | S25 | — | 0.001 | 5.842 eV |
| ▸ | S26 | — | 0.001 | 5.906 eV |
| ▸ | S27 | — | 0.001 | 5.959 eV |
| ▸ | S28 | — | 0.004 | 5.992 eV |
| ▸ | S29 | — | 0.019 | 6.001 eV |
| ▸ | S30 | — | 0.295 | 6.041 eV |
| ▸ | S31 | — | 0.009 | 6.076 eV |
| ▸ | S32 | — | 0.073 | 6.108 eV |
| ▸ | S33 | — | 0.009 | 6.118 eV |
| ▸ | S34 | — | 0.239 | 6.123 eV |
| ▸ | S35 | — | 0.094 | 6.137 eV |
| ▸ | S36 | — | 0.000 | 6.161 eV |
| ▸ | S37 | — | 0.251 | 6.229 eV |
| ▸ | S38 | — | 0.007 | 6.274 eV |
| ▸ | S39 | — | 0.024 | 6.312 eV |
| ▸ | S40 | — | 0.017 | 6.317 eV |
| ▸ | S41 | — | 0.637 | 6.357 eV |
| ▸ | S42 | — | 0.177 | 6.384 eV |
| ▸ | S43 | — | 0.105 | 6.404 eV |
| ▸ | S44 | — | 0.204 | 6.432 eV |
| ▸ | S45 | — | 0.000 | 6.485 eV |
| ▸ | S46 | — | 1.706 | 6.499 eV |
| ▸ | S47 | — | 0.084 | 6.507 eV |
| ▸ | S48 | — | 0.000 | 6.538 eV |
| ▸ | S49 | — | 0.001 | 6.602 eV |
| ▸ | S50 | — | 0.000 | 6.610 eV |
| ▸ | S51 | — | 0.044 | 6.645 eV |
| ▸ | S52 | — | 0.056 | 6.685 eV |
| ▸ | S53 | — | 0.027 | 6.694 eV |
| ▸ | S54 | — | 0.547 | 6.719 eV |
| ▸ | S55 | — | 0.008 | 6.737 eV |
| ▸ | S56 | — | 0.007 | 6.756 eV |
| ▸ | S57 | — | 0.312 | 6.760 eV |
| ▸ | S58 | — | 0.089 | 6.790 eV |
| ▸ | S59 | — | 0.015 | 6.801 eV |
| ▸ | S60 | — | 0.191 | 6.814 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -59024.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:46:07
Added 2026-09-15 10:34:08
Legacy ID None
System
Full Name 7-(2-Methylphenyl)-18-[2-(trifluoromethyl)phenyl]-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 CID58660868
PubChem CID 58660868
Formula C38H19F3N2O4
Mass 624.6 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 |
|---|---|---|---|---|---|---|---|
| 2306 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix