TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 1.277 | 3.049 eV |
| ▸ | S2 | A | 0.000 | 3.952 eV |
| ▸ | S3 | B | 0.077 | 4.090 eV |
| ▸ | S4 | A | 0.000 | 4.095 eV |
| ▸ | S5 | A | 0.000 | 4.105 eV |
| ▸ | S6 | B | 0.002 | 4.110 eV |
| ▸ | S7 | A | 0.000 | 4.394 eV |
| ▸ | S8 | A | 0.000 | 4.461 eV |
| ▸ | S9 | B | 0.001 | 4.553 eV |
| ▸ | S10 | A | 0.000 | 4.577 eV |
| ▸ | S11 | A | 0.000 | 4.590 eV |
| ▸ | S12 | B | 0.000 | 4.591 eV |
| ▸ | S13 | A | 0.000 | 4.641 eV |
| ▸ | S14 | B | 0.000 | 4.661 eV |
| ▸ | S15 | A | 0.000 | 4.775 eV |
| ▸ | S16 | A | 0.001 | 4.904 eV |
| ▸ | S17 | B | 0.011 | 5.012 eV |
| ▸ | S18 | A | 0.006 | 5.326 eV |
| ▸ | S19 | B | 0.201 | 5.563 eV |
| ▸ | S20 | B | 0.288 | 5.600 eV |
| ▸ | S21 | B | 0.000 | 5.610 eV |
| ▸ | S22 | A | 0.001 | 5.610 eV |
| ▸ | S23 | A | 0.000 | 5.708 eV |
| ▸ | S24 | B | 0.029 | 5.769 eV |
| ▸ | S25 | B | 0.006 | 5.867 eV |
| ▸ | S26 | B | 0.131 | 5.938 eV |
| ▸ | S27 | A | 0.002 | 5.959 eV |
| ▸ | S28 | A | 0.000 | 6.053 eV |
| ▸ | S29 | A | 0.000 | 6.088 eV |
| ▸ | S30 | B | 0.001 | 6.090 eV |
| ▸ | S31 | B | 0.133 | 6.106 eV |
| ▸ | S32 | B | 0.541 | 6.134 eV |
| ▸ | S33 | B | 0.011 | 6.158 eV |
| ▸ | S34 | B | 0.055 | 6.253 eV |
| ▸ | S35 | B | 0.008 | 6.258 eV |
| ▸ | S36 | A | 0.000 | 6.292 eV |
| ▸ | S37 | B | 0.049 | 6.325 eV |
| ▸ | S38 | A | 0.000 | 6.333 eV |
| ▸ | S39 | A | 0.001 | 6.358 eV |
| ▸ | S40 | B | 0.008 | 6.364 eV |
| ▸ | S41 | B | 0.468 | 6.392 eV |
| ▸ | S42 | B | 0.323 | 6.412 eV |
| ▸ | S43 | A | 0.000 | 6.414 eV |
| ▸ | S44 | B | 0.071 | 6.434 eV |
| ▸ | S45 | B | 0.185 | 6.471 eV |
| ▸ | S46 | A | 0.000 | 6.476 eV |
| ▸ | S47 | B | 1.524 | 6.564 eV |
| ▸ | S48 | B | 0.743 | 6.597 eV |
| ▸ | S49 | A | 0.000 | 6.603 eV |
| ▸ | S50 | A | 0.000 | 6.621 eV |
| ▸ | S51 | B | 0.509 | 6.728 eV |
| ▸ | S52 | A | 0.001 | 6.752 eV |
| ▸ | S53 | B | 0.113 | 6.759 eV |
| ▸ | S54 | B | 0.000 | 6.769 eV |
| ▸ | S55 | A | 0.000 | 6.770 eV |
| ▸ | S56 | A | 0.000 | 6.773 eV |
| ▸ | S57 | A | 0.001 | 6.783 eV |
| ▸ | S58 | B | 0.002 | 6.786 eV |
| ▸ | S59 | B | 0.011 | 6.800 eV |
| ▸ | S60 | A | 0.000 | 6.837 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -54183.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 03:42:48
Added 2026-09-15 10:57:28
Legacy ID None
System
Full Name 11,22-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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
Short Name CID89326724
PubChem CID 89326724
Formula C36H16F2N2O4
Mass 578.5 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 |
|---|---|---|---|---|---|---|---|
| 2328 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix