TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 1.214 | 2.962 eV |
| ▸ | S2 | A2 | 0.000 | 3.892 eV |
| ▸ | S3 | A2 | 0.000 | 4.138 eV |
| ▸ | S4 | B1 | 0.069 | 4.151 eV |
| ▸ | S5 | A1 | 0.000 | 4.158 eV |
| ▸ | S6 | B2 | 0.000 | 4.161 eV |
| ▸ | S7 | A2 | 0.000 | 4.402 eV |
| ▸ | S8 | A1 | 0.000 | 4.472 eV |
| ▸ | S9 | B1 | 0.000 | 4.554 eV |
| ▸ | S10 | A2 | 0.000 | 4.574 eV |
| ▸ | S11 | A1 | 0.000 | 4.610 eV |
| ▸ | S12 | A2 | 0.000 | 4.778 eV |
| ▸ | S13 | B2 | 0.000 | 4.855 eV |
| ▸ | S14 | A1 | 0.000 | 4.860 eV |
| ▸ | S15 | B1 | 0.005 | 5.077 eV |
| ▸ | S16 | A2 | 0.000 | 5.299 eV |
| ▸ | S17 | B1 | 0.000 | 5.336 eV |
| ▸ | S18 | A2 | 0.000 | 5.349 eV |
| ▸ | S19 | B1 | 0.001 | 5.384 eV |
| ▸ | S20 | A2 | 0.000 | 5.392 eV |
| ▸ | S21 | B2 | 0.134 | 5.625 eV |
| ▸ | S22 | A1 | 0.070 | 5.631 eV |
| ▸ | S23 | B2 | 0.011 | 5.632 eV |
| ▸ | S24 | B1 | 0.477 | 5.644 eV |
| ▸ | S25 | B1 | 0.007 | 5.792 eV |
| ▸ | S26 | B2 | 0.000 | 5.807 eV |
| ▸ | S27 | B1 | 0.000 | 5.894 eV |
| ▸ | S28 | A1 | 0.000 | 5.906 eV |
| ▸ | S29 | B2 | 0.005 | 5.934 eV |
| ▸ | S30 | A1 | 0.000 | 5.937 eV |
| ▸ | S31 | B1 | 0.000 | 5.965 eV |
| ▸ | S32 | A2 | 0.000 | 5.965 eV |
| ▸ | S33 | B1 | 0.026 | 6.008 eV |
| ▸ | S34 | B2 | 0.064 | 6.008 eV |
| ▸ | S35 | A1 | 0.000 | 6.036 eV |
| ▸ | S36 | B2 | 0.148 | 6.086 eV |
| ▸ | S37 | A1 | 0.000 | 6.104 eV |
| ▸ | S38 | B2 | 0.000 | 6.110 eV |
| ▸ | S39 | B2 | 0.353 | 6.130 eV |
| ▸ | S40 | A2 | 0.000 | 6.136 eV |
| ▸ | S41 | A2 | 0.000 | 6.164 eV |
| ▸ | S42 | B1 | 0.256 | 6.233 eV |
| ▸ | S43 | B1 | 0.003 | 6.314 eV |
| ▸ | S44 | B2 | 0.813 | 6.389 eV |
| ▸ | S45 | B1 | 0.000 | 6.483 eV |
| ▸ | S46 | B2 | 1.954 | 6.494 eV |
| ▸ | S47 | B2 | 0.008 | 6.517 eV |
| ▸ | S48 | A1 | 0.002 | 6.518 eV |
| ▸ | S49 | A1 | 0.000 | 6.538 eV |
| ▸ | S50 | A1 | 0.001 | 6.607 eV |
| ▸ | S51 | A2 | 0.000 | 6.609 eV |
| ▸ | S52 | B1 | 0.000 | 6.627 eV |
| ▸ | S53 | A1 | 0.003 | 6.635 eV |
| ▸ | S54 | B2 | 0.005 | 6.645 eV |
| ▸ | S55 | A1 | 0.013 | 6.671 eV |
| ▸ | S56 | B2 | 0.008 | 6.680 eV |
| ▸ | S57 | A2 | 0.000 | 6.689 eV |
| ▸ | S58 | B1 | 0.133 | 6.696 eV |
| ▸ | S59 | B1 | 0.044 | 6.712 eV |
| ▸ | S60 | B2 | 0.396 | 6.731 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -55057.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:37:15
Added 2026-09-15 10:31:09
Legacy ID None
System
Full Name 7,18-Bis(5-fluoro-2-pyridinyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Short Name CID58660863
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
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 |
|---|---|---|---|---|---|---|---|
| 2303 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix