TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.698 | 2.250 eV |
| ▸ | S2 | B1 | 0.707 | 2.333 eV |
| ▸ | S3 | B1 | 0.000 | 3.674 eV |
| ▸ | S4 | A1 | 0.121 | 3.678 eV |
| ▸ | S5 | A1 | 0.044 | 4.066 eV |
| ▸ | S6 | A2 | 0.000 | 4.106 eV |
| ▸ | S7 | B2 | 0.000 | 4.108 eV |
| ▸ | S8 | B1 | 0.122 | 4.122 eV |
| ▸ | S9 | A1 | 0.007 | 4.195 eV |
| ▸ | S10 | B1 | 0.000 | 4.222 eV |
| ▸ | S11 | A1 | 0.027 | 4.359 eV |
| ▸ | S12 | B1 | 0.103 | 4.364 eV |
| ▸ | S13 | B2 | 0.005 | 4.387 eV |
| ▸ | S14 | A2 | 0.000 | 4.396 eV |
| ▸ | S15 | B1 | 0.567 | 4.411 eV |
| ▸ | S16 | B1 | 0.007 | 4.476 eV |
| ▸ | S17 | A1 | 0.221 | 4.487 eV |
| ▸ | S18 | A1 | 0.932 | 4.516 eV |
| ▸ | S19 | B1 | 0.052 | 4.521 eV |
| ▸ | S20 | A1 | 1.146 | 4.605 eV |
| ▸ | S21 | A2 | 0.000 | 4.605 eV |
| ▸ | S22 | B1 | 0.245 | 4.612 eV |
| ▸ | S23 | B2 | 0.000 | 4.614 eV |
| ▸ | S24 | B1 | 0.789 | 4.633 eV |
| ▸ | S25 | B2 | 0.002 | 4.695 eV |
| ▸ | S26 | B1 | 0.022 | 4.725 eV |
| ▸ | S27 | A1 | 0.045 | 4.744 eV |
| ▸ | S28 | A2 | 0.000 | 4.849 eV |
| ▸ | S29 | B1 | 0.382 | 4.850 eV |
| ▸ | S30 | A1 | 0.209 | 4.882 eV |
| ▸ | S31 | A1 | 0.147 | 4.996 eV |
| ▸ | S32 | A2 | 0.000 | 5.156 eV |
| ▸ | S33 | A1 | 0.240 | 5.222 eV |
| ▸ | S34 | B1 | 0.326 | 5.226 eV |
| ▸ | S35 | B2 | 0.000 | 5.226 eV |
| ▸ | S36 | A2 | 0.000 | 5.375 eV |
| ▸ | S37 | B2 | 0.000 | 5.458 eV |
| ▸ | S38 | A2 | 0.000 | 5.530 eV |
| ▸ | S39 | A1 | 0.004 | 5.662 eV |
| ▸ | S40 | B1 | 0.076 | 5.744 eV |
| ▸ | S41 | A1 | 0.006 | 5.803 eV |
| ▸ | S42 | A1 | 0.004 | 5.867 eV |
| ▸ | S43 | B1 | 0.009 | 6.050 eV |
| ▸ | S44 | B1 | 0.005 | 6.133 eV |
| ▸ | S45 | A1 | 0.075 | 6.210 eV |
| ▸ | S46 | A1 | 0.027 | 6.251 eV |
| ▸ | S47 | A2 | 0.000 | 6.297 eV |
| ▸ | S48 | B1 | 0.055 | 6.370 eV |
| ▸ | S49 | A1 | 0.161 | 6.411 eV |
| ▸ | S50 | B1 | 0.124 | 6.420 eV |
| ▸ | S51 | A1 | 0.031 | 6.452 eV |
| ▸ | S52 | A2 | 0.000 | 6.465 eV |
| ▸ | S53 | B2 | 0.000 | 6.484 eV |
| ▸ | S54 | B1 | 0.190 | 6.572 eV |
| ▸ | S55 | A1 | 0.008 | 6.604 eV |
| ▸ | S56 | A1 | 0.000 | 6.617 eV |
| ▸ | S57 | B1 | 0.048 | 6.617 eV |
| ▸ | S58 | A2 | 0.000 | 6.647 eV |
| ▸ | S59 | B1 | 0.021 | 6.666 eV |
| ▸ | S60 | B1 | 0.001 | 6.714 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -56186.47
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:45:23
Added 2026-09-15 08:12:20
Legacy ID None
System
Full Name 5,6,7,8-Tetrafluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
Short Name CID135704015
PubChem CID 135704015
Formula C32H14F4N8
Mass 586.5 u
Point Group C2v
Orientation zx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2151 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix