TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.460 | 3.937 eV |
| ▸ | S2 | — | 0.300 | 3.991 eV |
| ▸ | S3 | — | 0.009 | 4.625 eV |
| ▸ | S4 | — | 0.393 | 5.127 eV |
| ▸ | S5 | — | 0.313 | 5.204 eV |
| ▸ | S6 | — | 0.051 | 5.350 eV |
| ▸ | S7 | — | 0.054 | 5.379 eV |
| ▸ | S8 | — | 0.017 | 5.494 eV |
| ▸ | S9 | — | 0.148 | 5.539 eV |
| ▸ | S10 | — | 0.201 | 5.614 eV |
| ▸ | S11 | — | 0.286 | 5.749 eV |
| ▸ | S12 | — | 0.049 | 5.779 eV |
| ▸ | S13 | — | 0.012 | 5.867 eV |
| ▸ | S14 | — | 0.019 | 5.923 eV |
| ▸ | S15 | — | 0.009 | 5.962 eV |
| ▸ | S16 | — | 0.838 | 5.989 eV |
| ▸ | S17 | — | 0.001 | 6.091 eV |
| ▸ | S18 | — | 0.031 | 6.335 eV |
| ▸ | S19 | — | 0.051 | 6.432 eV |
| ▸ | S20 | — | 0.191 | 6.501 eV |
| ▸ | S21 | — | 0.000 | 6.562 eV |
| ▸ | S22 | — | 0.096 | 6.605 eV |
| ▸ | S23 | — | 0.007 | 6.647 eV |
| ▸ | S24 | — | 0.029 | 6.671 eV |
| ▸ | S25 | — | 0.014 | 6.681 eV |
| ▸ | S26 | — | 0.032 | 6.704 eV |
| ▸ | S27 | — | 0.037 | 6.720 eV |
| ▸ | S28 | — | 0.017 | 6.760 eV |
| ▸ | S29 | — | 0.001 | 6.783 eV |
| ▸ | S30 | — | 0.197 | 6.826 eV |
| ▸ | S31 | — | 0.106 | 6.832 eV |
| ▸ | S32 | — | 0.017 | 6.865 eV |
| ▸ | S33 | — | 0.017 | 6.948 eV |
| ▸ | S34 | — | 0.116 | 6.963 eV |
| ▸ | S35 | — | 0.083 | 6.971 eV |
| ▸ | S36 | — | 0.007 | 6.985 eV |
| ▸ | S37 | — | 0.048 | 7.005 eV |
| ▸ | S38 | — | 0.690 | 7.077 eV |
| ▸ | S39 | — | 0.529 | 7.125 eV |
| ▸ | S40 | — | 0.043 | 7.177 eV |
| ▸ | S41 | — | 0.006 | 7.192 eV |
| ▸ | S42 | — | 0.124 | 7.256 eV |
| ▸ | S43 | — | 0.008 | 7.265 eV |
| ▸ | S44 | — | 0.019 | 7.289 eV |
| ▸ | S45 | — | 0.024 | 7.325 eV |
| ▸ | S46 | — | 0.033 | 7.334 eV |
| ▸ | S47 | — | 0.072 | 7.395 eV |
| ▸ | S48 | — | 0.025 | 7.415 eV |
| ▸ | S49 | — | 0.043 | 7.436 eV |
| ▸ | S50 | — | 0.013 | 7.450 eV |
| ▸ | S51 | — | 0.241 | 7.475 eV |
| ▸ | S52 | — | 0.100 | 7.490 eV |
| ▸ | S53 | — | 0.083 | 7.540 eV |
| ▸ | S54 | — | 0.050 | 7.561 eV |
| ▸ | S55 | — | 0.066 | 7.610 eV |
| ▸ | S56 | — | 0.081 | 7.619 eV |
| ▸ | S57 | — | 0.126 | 7.634 eV |
| ▸ | S58 | — | 0.070 | 7.641 eV |
| ▸ | S59 | — | 0.027 | 7.659 eV |
| ▸ | S60 | — | 0.055 | 7.673 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37929.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:55:32
Added 2026-09-14 08:33:26
Legacy ID None
System
Full Name 7-Phenyl-3-pyren-1-ylimino-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-6-one
Short Name CID72164570
PubChem CID 72164570
Formula C28H21N3O2
Mass 431.5 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1986 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix