TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.010 | 3.750 eV |
| ▸ | S2 | — | 0.028 | 3.887 eV |
| ▸ | S3 | — | 0.444 | 4.206 eV |
| ▸ | S4 | — | 0.043 | 4.278 eV |
| ▸ | S5 | — | 0.084 | 4.475 eV |
| ▸ | S6 | — | 0.008 | 4.575 eV |
| ▸ | S7 | — | 0.067 | 4.641 eV |
| ▸ | S8 | — | 0.169 | 4.775 eV |
| ▸ | S9 | — | 0.106 | 4.861 eV |
| ▸ | S10 | — | 0.192 | 5.019 eV |
| ▸ | S11 | — | 0.108 | 5.070 eV |
| ▸ | S12 | — | 0.073 | 5.135 eV |
| ▸ | S13 | — | 0.159 | 5.163 eV |
| ▸ | S14 | — | 0.264 | 5.330 eV |
| ▸ | S15 | — | 0.257 | 5.392 eV |
| ▸ | S16 | — | 0.257 | 5.461 eV |
| ▸ | S17 | — | 0.545 | 5.506 eV |
| ▸ | S18 | — | 0.056 | 5.598 eV |
| ▸ | S19 | — | 0.044 | 5.645 eV |
| ▸ | S20 | — | 0.181 | 5.667 eV |
| ▸ | S21 | — | 0.195 | 5.738 eV |
| ▸ | S22 | — | 0.083 | 5.884 eV |
| ▸ | S23 | — | 0.081 | 5.962 eV |
| ▸ | S24 | — | 0.082 | 6.027 eV |
| ▸ | S25 | — | 0.082 | 6.054 eV |
| ▸ | S26 | — | 0.083 | 6.141 eV |
| ▸ | S27 | — | 0.146 | 6.192 eV |
| ▸ | S28 | — | 0.004 | 6.267 eV |
| ▸ | S29 | — | 0.094 | 6.287 eV |
| ▸ | S30 | — | 0.037 | 6.392 eV |
| ▸ | S31 | — | 0.089 | 6.419 eV |
| ▸ | S32 | — | 0.057 | 6.486 eV |
| ▸ | S33 | — | 0.426 | 6.510 eV |
| ▸ | S34 | — | 0.159 | 6.547 eV |
| ▸ | S35 | — | 0.002 | 6.586 eV |
| ▸ | S36 | — | 0.093 | 6.648 eV |
| ▸ | S37 | — | 0.065 | 6.689 eV |
| ▸ | S38 | — | 0.007 | 6.726 eV |
| ▸ | S39 | — | 0.064 | 6.772 eV |
| ▸ | S40 | — | 0.079 | 6.820 eV |
| ▸ | S41 | — | 0.017 | 6.842 eV |
| ▸ | S42 | — | 0.094 | 6.899 eV |
| ▸ | S43 | — | 0.021 | 6.922 eV |
| ▸ | S44 | — | 0.004 | 6.946 eV |
| ▸ | S45 | — | 0.072 | 6.973 eV |
| ▸ | S46 | — | 0.069 | 7.018 eV |
| ▸ | S47 | — | 0.191 | 7.046 eV |
| ▸ | S48 | — | 0.075 | 7.061 eV |
| ▸ | S49 | — | 0.023 | 7.089 eV |
| ▸ | S50 | — | 0.027 | 7.130 eV |
| ▸ | S51 | — | 0.022 | 7.140 eV |
| ▸ | S52 | — | 0.098 | 7.179 eV |
| ▸ | S53 | — | 0.031 | 7.213 eV |
| ▸ | S54 | — | 0.055 | 7.229 eV |
| ▸ | S55 | — | 0.115 | 7.247 eV |
| ▸ | S56 | — | 0.047 | 7.259 eV |
| ▸ | S57 | — | 0.048 | 7.277 eV |
| ▸ | S58 | — | 0.048 | 7.314 eV |
| ▸ | S59 | — | 0.056 | 7.326 eV |
| ▸ | S60 | — | 0.015 | 7.342 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37228.65
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:40:06
Added 2026-09-14 07:50:02
Legacy ID None
System
Full Name 22,27-Difluoro-5-azaheptacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,9}.0^{19,24}.0^{25,30}]triaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20,22,24,26,28-pentadecaene
Short Name CID176729855
PubChem CID 176729855
Formula C29H15F2N
Mass 415.4 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 |
|---|---|---|---|---|---|---|---|
| 1893 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix