TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.006 | 4.626 eV |
| ▸ | S2 | A' | 0.084 | 4.690 eV |
| ▸ | S3 | A' | 0.341 | 4.992 eV |
| ▸ | S4 | A' | 0.013 | 5.067 eV |
| ▸ | S5 | A" | 0.000 | 5.411 eV |
| ▸ | S6 | A' | 0.430 | 5.510 eV |
| ▸ | S7 | A' | 0.897 | 5.689 eV |
| ▸ | S8 | A' | 0.071 | 5.937 eV |
| ▸ | S9 | A' | 0.033 | 6.144 eV |
| ▸ | S10 | A' | 0.217 | 6.223 eV |
| ▸ | S11 | A' | 0.571 | 6.416 eV |
| ▸ | S12 | A" | 0.000 | 6.507 eV |
| ▸ | S13 | A' | 0.063 | 6.564 eV |
| ▸ | S14 | A' | 0.019 | 6.739 eV |
| ▸ | S15 | A' | 0.047 | 6.859 eV |
| ▸ | S16 | A" | 0.001 | 6.978 eV |
| ▸ | S17 | A' | 0.012 | 7.031 eV |
| ▸ | S18 | A' | 0.049 | 7.111 eV |
| ▸ | S19 | A' | 0.489 | 7.149 eV |
| ▸ | S20 | A" | 0.002 | 7.219 eV |
| ▸ | S21 | A' | 0.083 | 7.233 eV |
| ▸ | S22 | A' | 0.079 | 7.343 eV |
| ▸ | S23 | A' | 0.143 | 7.359 eV |
| ▸ | S24 | A" | 0.002 | 7.457 eV |
| ▸ | S25 | A" | 0.002 | 7.469 eV |
| ▸ | S26 | A' | 0.182 | 7.493 eV |
| ▸ | S27 | A" | 0.004 | 7.510 eV |
| ▸ | S28 | A" | 0.001 | 7.584 eV |
| ▸ | S29 | A" | 0.001 | 7.756 eV |
| ▸ | S30 | A' | 0.003 | 7.783 eV |
| ▸ | S31 | A" | 0.001 | 7.824 eV |
| ▸ | S32 | A" | 0.000 | 7.849 eV |
| ▸ | S33 | A' | 0.123 | 7.906 eV |
| ▸ | S34 | A" | 0.002 | 7.911 eV |
| ▸ | S35 | A" | 0.010 | 7.942 eV |
| ▸ | S36 | A' | 0.080 | 8.015 eV |
| ▸ | S37 | A" | 0.000 | 8.079 eV |
| ▸ | S38 | A" | 0.000 | 8.096 eV |
| ▸ | S39 | A" | 0.007 | 8.139 eV |
| ▸ | S40 | A" | 0.002 | 8.159 eV |
| ▸ | S41 | A' | 0.017 | 8.168 eV |
| ▸ | S42 | A' | 0.080 | 8.259 eV |
| ▸ | S43 | A" | 0.000 | 8.281 eV |
| ▸ | S44 | A' | 0.012 | 8.306 eV |
| ▸ | S45 | A" | 0.001 | 8.345 eV |
| ▸ | S46 | A' | 0.083 | 8.363 eV |
| ▸ | S47 | A" | 0.004 | 8.393 eV |
| ▸ | S48 | A" | 0.000 | 8.406 eV |
| ▸ | S49 | A" | 0.000 | 8.448 eV |
| ▸ | S50 | A' | 0.140 | 8.492 eV |
| ▸ | S51 | A' | 0.859 | 8.613 eV |
| ▸ | S52 | A" | 0.000 | 8.624 eV |
| ▸ | S53 | A" | 0.000 | 8.633 eV |
| ▸ | S54 | A" | 0.002 | 8.666 eV |
| ▸ | S55 | A" | 0.001 | 8.745 eV |
| ▸ | S56 | A' | 0.026 | 8.756 eV |
| ▸ | S57 | A' | 0.011 | 8.781 eV |
| ▸ | S58 | A" | 0.000 | 8.800 eV |
| ▸ | S59 | A" | 0.004 | 8.814 eV |
| ▸ | S60 | A' | 0.079 | 8.819 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23816.43
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:24:18
Added 2026-09-10 19:39:40
Legacy ID None
System
Full Name 2-Dibenzofuran-2-yloxypyrimidine
Short Name 2-dibenzofuran-2-yloxypyrimidine
PubChem CID 2564678
Formula C16H10N2O2
Mass 262.3 u
Point Group Cs
Orientation yx
Aliases 2-(Dibenzo[b,d]furan-2-yloxy)pyrimidine
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 |
|---|---|---|---|---|---|---|---|
| 1211 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix