TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.671 | 2.256 eV |
| ▸ | S2 | A' | 0.711 | 2.340 eV |
| ▸ | S3 | A' | 0.068 | 3.681 eV |
| ▸ | S4 | A' | 0.075 | 3.715 eV |
| ▸ | S5 | A' | 0.005 | 3.924 eV |
| ▸ | S6 | A' | 0.020 | 4.079 eV |
| ▸ | S7 | A" | 0.000 | 4.114 eV |
| ▸ | S8 | A" | 0.000 | 4.121 eV |
| ▸ | S9 | A' | 0.095 | 4.129 eV |
| ▸ | S10 | A' | 0.048 | 4.231 eV |
| ▸ | S11 | A' | 0.028 | 4.332 eV |
| ▸ | S12 | A' | 0.101 | 4.390 eV |
| ▸ | S13 | A" | 0.001 | 4.391 eV |
| ▸ | S14 | A" | 0.003 | 4.410 eV |
| ▸ | S15 | A' | 0.023 | 4.444 eV |
| ▸ | S16 | A' | 0.555 | 4.452 eV |
| ▸ | S17 | A' | 1.134 | 4.535 eV |
| ▸ | S18 | A' | 0.442 | 4.562 eV |
| ▸ | S19 | A" | 0.000 | 4.567 eV |
| ▸ | S20 | A' | 0.212 | 4.594 eV |
| ▸ | S21 | A' | 1.047 | 4.610 eV |
| ▸ | S22 | A' | 0.011 | 4.647 eV |
| ▸ | S23 | A" | 0.001 | 4.652 eV |
| ▸ | S24 | A" | 0.001 | 4.686 eV |
| ▸ | S25 | A' | 0.026 | 4.704 eV |
| ▸ | S26 | A' | 1.052 | 4.745 eV |
| ▸ | S27 | A' | 0.093 | 4.761 eV |
| ▸ | S28 | A" | 0.000 | 4.829 eV |
| ▸ | S29 | A' | 0.317 | 4.903 eV |
| ▸ | S30 | A' | 0.002 | 4.955 eV |
| ▸ | S31 | A' | 0.010 | 5.028 eV |
| ▸ | S32 | A" | 0.000 | 5.155 eV |
| ▸ | S33 | A" | 0.000 | 5.217 eV |
| ▸ | S34 | A' | 0.173 | 5.267 eV |
| ▸ | S35 | A" | 0.000 | 5.359 eV |
| ▸ | S36 | A' | 0.240 | 5.369 eV |
| ▸ | S37 | A" | 0.000 | 5.455 eV |
| ▸ | S38 | A' | 0.004 | 5.663 eV |
| ▸ | S39 | A' | 0.046 | 5.728 eV |
| ▸ | S40 | A' | 0.003 | 5.741 eV |
| ▸ | S41 | A' | 0.006 | 5.820 eV |
| ▸ | S42 | A' | 0.008 | 6.043 eV |
| ▸ | S43 | A' | 0.008 | 6.133 eV |
| ▸ | S44 | A' | 0.091 | 6.205 eV |
| ▸ | S45 | A' | 0.012 | 6.256 eV |
| ▸ | S46 | A" | 0.000 | 6.275 eV |
| ▸ | S47 | A' | 0.007 | 6.330 eV |
| ▸ | S48 | A' | 0.010 | 6.342 eV |
| ▸ | S49 | A' | 0.189 | 6.392 eV |
| ▸ | S50 | A' | 0.258 | 6.402 eV |
| ▸ | S51 | A" | 0.000 | 6.465 eV |
| ▸ | S52 | A" | 0.000 | 6.512 eV |
| ▸ | S53 | A' | 0.251 | 6.541 eV |
| ▸ | S54 | A" | 0.000 | 6.566 eV |
| ▸ | S55 | A' | 0.013 | 6.570 eV |
| ▸ | S56 | A' | 0.026 | 6.579 eV |
| ▸ | S57 | A' | 0.020 | 6.614 eV |
| ▸ | S58 | A' | 0.006 | 6.653 eV |
| ▸ | S59 | A" | 0.000 | 6.654 eV |
| ▸ | S60 | A' | 0.009 | 6.657 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -54556.28
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:57:59
Added 2026-09-15 08:18:57
Legacy ID None
System
Full Name 5-(Trifluoromethyl)-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 CID136375736
PubChem CID 136375736
Formula C33H17F3N8
Mass 582.5 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2158 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix