TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 1.224 | 2.962 eV |
| ▸ | S2 | A" | 0.000 | 3.891 eV |
| ▸ | S3 | A" | 0.000 | 4.128 eV |
| ▸ | S4 | A' | 0.005 | 4.135 eV |
| ▸ | S5 | A" | 0.000 | 4.144 eV |
| ▸ | S6 | A' | 0.063 | 4.151 eV |
| ▸ | S7 | A" | 0.000 | 4.396 eV |
| ▸ | S8 | A' | 0.000 | 4.470 eV |
| ▸ | S9 | A' | 0.000 | 4.475 eV |
| ▸ | S10 | A" | 0.000 | 4.479 eV |
| ▸ | S11 | A' | 0.000 | 4.591 eV |
| ▸ | S12 | A" | 0.000 | 4.611 eV |
| ▸ | S13 | A' | 0.000 | 4.615 eV |
| ▸ | S14 | A" | 0.000 | 4.759 eV |
| ▸ | S15 | A' | 0.002 | 4.841 eV |
| ▸ | S16 | A" | 0.000 | 4.860 eV |
| ▸ | S17 | A' | 0.006 | 5.066 eV |
| ▸ | S18 | A" | 0.000 | 5.303 eV |
| ▸ | S19 | A" | 0.063 | 5.557 eV |
| ▸ | S20 | A' | 0.012 | 5.559 eV |
| ▸ | S21 | A" | 0.000 | 5.632 eV |
| ▸ | S22 | A' | 0.461 | 5.637 eV |
| ▸ | S23 | A' | 0.012 | 5.786 eV |
| ▸ | S24 | A" | 0.000 | 5.810 eV |
| ▸ | S25 | A' | 0.000 | 5.865 eV |
| ▸ | S26 | A' | 0.000 | 5.906 eV |
| ▸ | S27 | A' | 0.021 | 6.004 eV |
| ▸ | S28 | A" | 0.277 | 6.051 eV |
| ▸ | S29 | A" | 0.053 | 6.070 eV |
| ▸ | S30 | A' | 0.001 | 6.084 eV |
| ▸ | S31 | A" | 0.002 | 6.088 eV |
| ▸ | S32 | A" | 0.366 | 6.124 eV |
| ▸ | S33 | A" | 0.000 | 6.163 eV |
| ▸ | S34 | A' | 0.006 | 6.224 eV |
| ▸ | S35 | A' | 0.250 | 6.231 eV |
| ▸ | S36 | A" | 0.019 | 6.258 eV |
| ▸ | S37 | A' | 0.000 | 6.306 eV |
| ▸ | S38 | A" | 0.033 | 6.308 eV |
| ▸ | S39 | A' | 0.003 | 6.315 eV |
| ▸ | S40 | A" | 0.928 | 6.383 eV |
| ▸ | S41 | A" | 0.667 | 6.455 eV |
| ▸ | S42 | A' | 0.000 | 6.472 eV |
| ▸ | S43 | A' | 0.000 | 6.492 eV |
| ▸ | S44 | A" | 1.016 | 6.515 eV |
| ▸ | S45 | A" | 0.174 | 6.534 eV |
| ▸ | S46 | A' | 0.000 | 6.535 eV |
| ▸ | S47 | A' | 0.000 | 6.540 eV |
| ▸ | S48 | A' | 0.000 | 6.606 eV |
| ▸ | S49 | A" | 0.032 | 6.608 eV |
| ▸ | S50 | A' | 0.001 | 6.617 eV |
| ▸ | S51 | A' | 0.008 | 6.645 eV |
| ▸ | S52 | A" | 0.042 | 6.650 eV |
| ▸ | S53 | A" | 0.028 | 6.666 eV |
| ▸ | S54 | A' | 0.010 | 6.674 eV |
| ▸ | S55 | A' | 0.179 | 6.704 eV |
| ▸ | S56 | A" | 0.480 | 6.729 eV |
| ▸ | S57 | A' | 0.294 | 6.761 eV |
| ▸ | S58 | A" | 0.140 | 6.803 eV |
| ▸ | S59 | A' | 0.006 | 6.817 eV |
| ▸ | S60 | A" | 0.557 | 6.833 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -54183.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:57:02
Added 2026-09-15 07:46:05
Legacy ID None
System
Full Name 7,18-Bis(2-fluorophenyl)-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 CID102274305
PubChem CID 102274305
Formula C36H16F2N2O4
Mass 578.5 u
Point Group Cs
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 2124 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix