TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.266 | 2.958 eV |
| ▸ | S2 | — | 0.000 | 3.810 eV |
| ▸ | S3 | — | 0.000 | 3.891 eV |
| ▸ | S4 | — | 0.000 | 4.083 eV |
| ▸ | S5 | — | 0.001 | 4.132 eV |
| ▸ | S6 | — | 0.058 | 4.149 eV |
| ▸ | S7 | — | 0.008 | 4.153 eV |
| ▸ | S8 | — | 0.000 | 4.304 eV |
| ▸ | S9 | — | 0.000 | 4.400 eV |
| ▸ | S10 | — | 0.000 | 4.469 eV |
| ▸ | S11 | — | 0.000 | 4.546 eV |
| ▸ | S12 | — | 0.000 | 4.590 eV |
| ▸ | S13 | — | 0.000 | 4.604 eV |
| ▸ | S14 | — | 0.000 | 4.658 eV |
| ▸ | S15 | — | 0.000 | 4.762 eV |
| ▸ | S16 | — | 0.000 | 4.922 eV |
| ▸ | S17 | — | 0.009 | 5.026 eV |
| ▸ | S18 | — | 0.000 | 5.290 eV |
| ▸ | S19 | — | 0.088 | 5.323 eV |
| ▸ | S20 | — | 0.064 | 5.391 eV |
| ▸ | S21 | — | 0.099 | 5.616 eV |
| ▸ | S22 | — | 0.000 | 5.626 eV |
| ▸ | S23 | — | 0.014 | 5.634 eV |
| ▸ | S24 | — | 0.348 | 5.641 eV |
| ▸ | S25 | — | 0.009 | 5.790 eV |
| ▸ | S26 | — | 0.000 | 5.802 eV |
| ▸ | S27 | — | 0.000 | 5.857 eV |
| ▸ | S28 | — | 0.000 | 5.908 eV |
| ▸ | S29 | — | 0.012 | 5.976 eV |
| ▸ | S30 | — | 0.003 | 5.980 eV |
| ▸ | S31 | — | 0.022 | 6.003 eV |
| ▸ | S32 | — | 0.363 | 6.042 eV |
| ▸ | S33 | — | 0.001 | 6.075 eV |
| ▸ | S34 | — | 0.414 | 6.111 eV |
| ▸ | S35 | — | 0.004 | 6.142 eV |
| ▸ | S36 | — | 0.020 | 6.145 eV |
| ▸ | S37 | — | 0.014 | 6.152 eV |
| ▸ | S38 | — | 0.001 | 6.161 eV |
| ▸ | S39 | — | 0.006 | 6.185 eV |
| ▸ | S40 | — | 0.252 | 6.229 eV |
| ▸ | S41 | — | 0.097 | 6.252 eV |
| ▸ | S42 | — | 0.003 | 6.312 eV |
| ▸ | S43 | — | 0.708 | 6.383 eV |
| ▸ | S44 | — | 0.013 | 6.433 eV |
| ▸ | S45 | — | 0.007 | 6.440 eV |
| ▸ | S46 | — | 1.475 | 6.489 eV |
| ▸ | S47 | — | 0.495 | 6.492 eV |
| ▸ | S48 | — | 0.214 | 6.502 eV |
| ▸ | S49 | — | 0.045 | 6.509 eV |
| ▸ | S50 | — | 0.002 | 6.528 eV |
| ▸ | S51 | — | 0.003 | 6.602 eV |
| ▸ | S52 | — | 0.019 | 6.667 eV |
| ▸ | S53 | — | 0.075 | 6.685 eV |
| ▸ | S54 | — | 0.119 | 6.701 eV |
| ▸ | S55 | — | 0.332 | 6.702 eV |
| ▸ | S56 | — | 0.246 | 6.744 eV |
| ▸ | S57 | — | 0.132 | 6.758 eV |
| ▸ | S58 | — | 0.004 | 6.765 eV |
| ▸ | S59 | — | 0.162 | 6.771 eV |
| ▸ | S60 | — | 0.016 | 6.799 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -68217.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 16:17:57
Added 2026-09-15 10:54:20
Legacy ID None
System
Full Name 7-(2,2-Difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Short Name CID89252641
PubChem CID 89252641
Formula C39H17F3N2O8
Mass 698.6 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2325 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix