TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 1.275 | 3.048 eV |
| ▸ | S2 | B | 0.003 | 3.956 eV |
| ▸ | S3 | B | 0.045 | 4.054 eV |
| ▸ | S4 | B | 0.000 | 4.089 eV |
| ▸ | S5 | B | 0.019 | 4.115 eV |
| ▸ | S6 | B | 0.009 | 4.124 eV |
| ▸ | S7 | A | 0.003 | 4.394 eV |
| ▸ | S8 | B | 0.000 | 4.460 eV |
| ▸ | S9 | A | 0.001 | 4.543 eV |
| ▸ | S10 | B | 0.000 | 4.572 eV |
| ▸ | S11 | A | 0.000 | 4.590 eV |
| ▸ | S12 | B | 0.000 | 4.600 eV |
| ▸ | S13 | A | 0.000 | 4.630 eV |
| ▸ | S14 | A | 0.001 | 4.664 eV |
| ▸ | S15 | A | 0.001 | 4.773 eV |
| ▸ | S16 | B | 0.001 | 4.885 eV |
| ▸ | S17 | B | 0.011 | 5.011 eV |
| ▸ | S18 | B | 0.007 | 5.324 eV |
| ▸ | S19 | A | 0.077 | 5.571 eV |
| ▸ | S20 | B | 0.420 | 5.580 eV |
| ▸ | S21 | B | 0.001 | 5.608 eV |
| ▸ | S22 | B | 0.001 | 5.611 eV |
| ▸ | S23 | A | 0.015 | 5.699 eV |
| ▸ | S24 | B | 0.017 | 5.772 eV |
| ▸ | S25 | A | 0.000 | 5.883 eV |
| ▸ | S26 | B | 0.075 | 5.934 eV |
| ▸ | S27 | B | 0.004 | 5.956 eV |
| ▸ | S28 | B | 0.037 | 5.967 eV |
| ▸ | S29 | B | 0.014 | 6.001 eV |
| ▸ | S30 | A | 0.010 | 6.070 eV |
| ▸ | S31 | A | 0.509 | 6.129 eV |
| ▸ | S32 | B | 0.184 | 6.176 eV |
| ▸ | S33 | A | 0.001 | 6.221 eV |
| ▸ | S34 | B | 0.001 | 6.228 eV |
| ▸ | S35 | A | 0.004 | 6.229 eV |
| ▸ | S36 | B | 0.001 | 6.254 eV |
| ▸ | S37 | A | 0.007 | 6.295 eV |
| ▸ | S38 | A | 0.078 | 6.300 eV |
| ▸ | S39 | B | 0.037 | 6.345 eV |
| ▸ | S40 | B | 0.000 | 6.360 eV |
| ▸ | S41 | A | 0.501 | 6.373 eV |
| ▸ | S42 | B | 0.044 | 6.420 eV |
| ▸ | S43 | A | 0.185 | 6.458 eV |
| ▸ | S44 | A | 0.185 | 6.465 eV |
| ▸ | S45 | B | 0.001 | 6.466 eV |
| ▸ | S46 | A | 0.200 | 6.494 eV |
| ▸ | S47 | A | 0.234 | 6.541 eV |
| ▸ | S48 | A | 1.042 | 6.556 eV |
| ▸ | S49 | A | 0.796 | 6.603 eV |
| ▸ | S50 | A | 0.000 | 6.682 eV |
| ▸ | S51 | B | 0.009 | 6.729 eV |
| ▸ | S52 | A | 0.455 | 6.737 eV |
| ▸ | S53 | B | 0.210 | 6.747 eV |
| ▸ | S54 | A | 0.181 | 6.752 eV |
| ▸ | S55 | B | 0.029 | 6.754 eV |
| ▸ | S56 | B | 0.004 | 6.792 eV |
| ▸ | S57 | A | 0.207 | 6.806 eV |
| ▸ | S58 | B | 0.002 | 6.815 eV |
| ▸ | S59 | A | 0.008 | 6.839 eV |
| ▸ | S60 | A | 0.065 | 6.848 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -54183.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 03:43:00
Added 2026-09-15 10:56:30
Legacy ID None
System
Full Name 11,26-Difluoro-7,18-diphenyl-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
Short Name CID89326722
PubChem CID 89326722
Formula C36H16F2N2O4
Mass 578.5 u
Point Group C2
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 2327 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix