TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.414 | 2.316 eV |
| ▸ | S2 | — | 0.423 | 2.533 eV |
| ▸ | S3 | — | 0.111 | 3.430 eV |
| ▸ | S4 | — | 0.011 | 3.689 eV |
| ▸ | S5 | — | 0.099 | 3.743 eV |
| ▸ | S6 | — | 0.243 | 3.944 eV |
| ▸ | S7 | — | 0.099 | 4.118 eV |
| ▸ | S8 | — | 0.053 | 4.207 eV |
| ▸ | S9 | — | 0.081 | 4.249 eV |
| ▸ | S10 | — | 0.078 | 4.326 eV |
| ▸ | S11 | — | 0.446 | 4.385 eV |
| ▸ | S12 | — | 0.038 | 4.576 eV |
| ▸ | S13 | — | 0.064 | 4.595 eV |
| ▸ | S14 | — | 0.038 | 4.673 eV |
| ▸ | S15 | — | 0.170 | 4.725 eV |
| ▸ | S16 | — | 0.270 | 4.797 eV |
| ▸ | S17 | — | 0.268 | 4.958 eV |
| ▸ | S18 | — | 0.113 | 4.985 eV |
| ▸ | S19 | — | 0.448 | 4.991 eV |
| ▸ | S20 | — | 0.018 | 5.034 eV |
| ▸ | S21 | — | 0.115 | 5.064 eV |
| ▸ | S22 | — | 0.323 | 5.126 eV |
| ▸ | S23 | — | 0.320 | 5.152 eV |
| ▸ | S24 | — | 0.097 | 5.195 eV |
| ▸ | S25 | — | 0.139 | 5.254 eV |
| ▸ | S26 | — | 0.390 | 5.290 eV |
| ▸ | S27 | — | 0.058 | 5.408 eV |
| ▸ | S28 | — | 0.161 | 5.468 eV |
| ▸ | S29 | — | 0.350 | 5.516 eV |
| ▸ | S30 | — | 0.103 | 5.544 eV |
| ▸ | S31 | — | 0.023 | 5.562 eV |
| ▸ | S32 | — | 0.006 | 5.618 eV |
| ▸ | S33 | — | 0.081 | 5.648 eV |
| ▸ | S34 | — | 0.051 | 5.675 eV |
| ▸ | S35 | — | 0.048 | 5.726 eV |
| ▸ | S36 | — | 0.233 | 5.765 eV |
| ▸ | S37 | — | 0.034 | 5.792 eV |
| ▸ | S38 | — | 0.425 | 5.838 eV |
| ▸ | S39 | — | 0.011 | 5.901 eV |
| ▸ | S40 | — | 0.020 | 6.014 eV |
| ▸ | S41 | — | 0.007 | 6.018 eV |
| ▸ | S42 | — | 0.180 | 6.048 eV |
| ▸ | S43 | — | 0.068 | 6.081 eV |
| ▸ | S44 | — | 0.016 | 6.110 eV |
| ▸ | S45 | — | 0.062 | 6.158 eV |
| ▸ | S46 | — | 0.055 | 6.237 eV |
| ▸ | S47 | — | 0.001 | 6.281 eV |
| ▸ | S48 | — | 0.041 | 6.291 eV |
| ▸ | S49 | — | 0.241 | 6.410 eV |
| ▸ | S50 | — | 0.065 | 6.440 eV |
| ▸ | S51 | — | 0.069 | 6.457 eV |
| ▸ | S52 | — | 0.248 | 6.486 eV |
| ▸ | S53 | — | 0.116 | 6.517 eV |
| ▸ | S54 | — | 0.080 | 6.558 eV |
| ▸ | S55 | — | 0.199 | 6.579 eV |
| ▸ | S56 | — | 0.146 | 6.610 eV |
| ▸ | S57 | — | 0.050 | 6.625 eV |
| ▸ | S58 | — | 0.012 | 6.635 eV |
| ▸ | S59 | — | 0.016 | 6.640 eV |
| ▸ | S60 | — | 0.018 | 6.668 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53204.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 00:11:07
Added 2026-09-15 07:35:23
Legacy ID None
System
Full Name 18,19,20,21-Tetrafluoro-2,15,24,36,37,38-hexazanonacyclo[23.10.1.1^{3,14}.1^{16,23}.0^{4,13}.0^{6,11}.0^{17,22}.0^{26,35}.0^{28,33}]octatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
Short Name CID100940440
PubChem CID 100940440
Formula C32H14F4N6
Mass 558.5 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 |
|---|---|---|---|---|---|---|---|
| 2111 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix