TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 1.218 | 2.961 eV |
| ▸ | S2 | A2 | 0.000 | 3.891 eV |
| ▸ | S3 | A2 | 0.000 | 4.137 eV |
| ▸ | S4 | B1 | 0.070 | 4.149 eV |
| ▸ | S5 | A1 | 0.000 | 4.169 eV |
| ▸ | S6 | B2 | 0.000 | 4.171 eV |
| ▸ | S7 | A2 | 0.000 | 4.400 eV |
| ▸ | S8 | A1 | 0.000 | 4.471 eV |
| ▸ | S9 | B1 | 0.000 | 4.572 eV |
| ▸ | S10 | A2 | 0.000 | 4.593 eV |
| ▸ | S11 | A1 | 0.000 | 4.607 eV |
| ▸ | S12 | A2 | 0.000 | 4.784 eV |
| ▸ | S13 | B2 | 0.000 | 4.846 eV |
| ▸ | S14 | A1 | 0.000 | 4.852 eV |
| ▸ | S15 | B1 | 0.004 | 5.096 eV |
| ▸ | S16 | A2 | 0.000 | 5.333 eV |
| ▸ | S17 | B2 | 0.002 | 5.629 eV |
| ▸ | S18 | B1 | 0.448 | 5.640 eV |
| ▸ | S19 | B2 | 0.450 | 5.666 eV |
| ▸ | S20 | A1 | 0.005 | 5.680 eV |
| ▸ | S21 | B1 | 0.009 | 5.709 eV |
| ▸ | S22 | A2 | 0.000 | 5.728 eV |
| ▸ | S23 | B1 | 0.011 | 5.788 eV |
| ▸ | S24 | B2 | 0.000 | 5.798 eV |
| ▸ | S25 | A2 | 0.000 | 5.876 eV |
| ▸ | S26 | B1 | 0.010 | 5.877 eV |
| ▸ | S27 | A1 | 0.000 | 5.902 eV |
| ▸ | S28 | B1 | 0.000 | 5.943 eV |
| ▸ | S29 | A1 | 0.000 | 5.999 eV |
| ▸ | S30 | B2 | 0.013 | 6.005 eV |
| ▸ | S31 | B1 | 0.030 | 6.009 eV |
| ▸ | S32 | B2 | 0.038 | 6.015 eV |
| ▸ | S33 | A1 | 0.000 | 6.024 eV |
| ▸ | S34 | B2 | 0.110 | 6.060 eV |
| ▸ | S35 | A1 | 0.000 | 6.117 eV |
| ▸ | S36 | B2 | 0.004 | 6.122 eV |
| ▸ | S37 | B2 | 0.278 | 6.131 eV |
| ▸ | S38 | A2 | 0.000 | 6.161 eV |
| ▸ | S39 | A2 | 0.000 | 6.175 eV |
| ▸ | S40 | B1 | 0.261 | 6.232 eV |
| ▸ | S41 | B1 | 0.004 | 6.313 eV |
| ▸ | S42 | B2 | 0.649 | 6.389 eV |
| ▸ | S43 | A2 | 0.000 | 6.425 eV |
| ▸ | S44 | B1 | 0.000 | 6.425 eV |
| ▸ | S45 | B1 | 0.000 | 6.489 eV |
| ▸ | S46 | B2 | 1.845 | 6.501 eV |
| ▸ | S47 | A1 | 0.000 | 6.541 eV |
| ▸ | S48 | A1 | 0.003 | 6.581 eV |
| ▸ | S49 | A2 | 0.000 | 6.603 eV |
| ▸ | S50 | B1 | 0.001 | 6.620 eV |
| ▸ | S51 | A2 | 0.000 | 6.630 eV |
| ▸ | S52 | B1 | 0.000 | 6.632 eV |
| ▸ | S53 | B2 | 0.001 | 6.639 eV |
| ▸ | S54 | A1 | 0.006 | 6.639 eV |
| ▸ | S55 | B2 | 0.163 | 6.645 eV |
| ▸ | S56 | A1 | 0.002 | 6.652 eV |
| ▸ | S57 | B1 | 0.170 | 6.702 eV |
| ▸ | S58 | A1 | 0.015 | 6.705 eV |
| ▸ | S59 | B2 | 0.061 | 6.706 eV |
| ▸ | S60 | A2 | 0.000 | 6.709 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -55057.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:56:32
Added 2026-09-15 10:33:08
Legacy ID None
System
Full Name 7,18-Bis(6-fluoro-2-pyridinyl)-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 CID58660866
PubChem CID 58660866
Formula C34H14F2N4O4
Mass 580.5 u
Point Group C2v
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2305 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix