TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.188 | 3.342 eV |
| ▸ | S2 | — | 0.242 | 3.438 eV |
| ▸ | S3 | — | 0.096 | 4.423 eV |
| ▸ | S4 | — | 0.092 | 4.442 eV |
| ▸ | S5 | — | 0.101 | 4.736 eV |
| ▸ | S6 | — | 0.012 | 4.945 eV |
| ▸ | S7 | — | 0.193 | 5.100 eV |
| ▸ | S8 | — | 0.049 | 5.254 eV |
| ▸ | S9 | — | 0.015 | 5.287 eV |
| ▸ | S10 | — | 0.004 | 5.362 eV |
| ▸ | S11 | — | 0.031 | 5.503 eV |
| ▸ | S12 | — | 0.137 | 5.731 eV |
| ▸ | S13 | — | 0.408 | 5.796 eV |
| ▸ | S14 | — | 0.050 | 6.029 eV |
| ▸ | S15 | — | 0.004 | 6.175 eV |
| ▸ | S16 | — | 0.068 | 6.221 eV |
| ▸ | S17 | — | 0.013 | 6.276 eV |
| ▸ | S18 | — | 0.156 | 6.415 eV |
| ▸ | S19 | — | 0.032 | 6.439 eV |
| ▸ | S20 | — | 0.087 | 6.448 eV |
| ▸ | S21 | — | 0.017 | 6.603 eV |
| ▸ | S22 | — | 0.029 | 6.658 eV |
| ▸ | S23 | — | 0.030 | 6.706 eV |
| ▸ | S24 | — | 0.213 | 6.839 eV |
| ▸ | S25 | — | 1.138 | 6.883 eV |
| ▸ | S26 | — | 0.024 | 7.036 eV |
| ▸ | S27 | — | 0.031 | 7.084 eV |
| ▸ | S28 | — | 0.029 | 7.103 eV |
| ▸ | S29 | — | 0.068 | 7.187 eV |
| ▸ | S30 | — | 0.015 | 7.210 eV |
| ▸ | S31 | — | 0.167 | 7.242 eV |
| ▸ | S32 | — | 0.067 | 7.274 eV |
| ▸ | S33 | — | 0.059 | 7.323 eV |
| ▸ | S34 | — | 0.101 | 7.361 eV |
| ▸ | S35 | — | 0.207 | 7.392 eV |
| ▸ | S36 | — | 0.246 | 7.396 eV |
| ▸ | S37 | — | 0.053 | 7.486 eV |
| ▸ | S38 | — | 0.005 | 7.533 eV |
| ▸ | S39 | — | 0.048 | 7.545 eV |
| ▸ | S40 | — | 0.038 | 7.568 eV |
| ▸ | S41 | — | 0.010 | 7.599 eV |
| ▸ | S42 | — | 0.008 | 7.628 eV |
| ▸ | S43 | — | 0.014 | 7.692 eV |
| ▸ | S44 | — | 0.140 | 7.709 eV |
| ▸ | S45 | — | 0.039 | 7.726 eV |
| ▸ | S46 | — | 0.095 | 7.772 eV |
| ▸ | S47 | — | 0.008 | 7.788 eV |
| ▸ | S48 | — | 0.029 | 7.831 eV |
| ▸ | S49 | — | 0.034 | 7.859 eV |
| ▸ | S50 | — | 0.096 | 7.875 eV |
| ▸ | S51 | — | 0.007 | 7.904 eV |
| ▸ | S52 | — | 0.145 | 7.916 eV |
| ▸ | S53 | — | 0.353 | 7.935 eV |
| ▸ | S54 | — | 0.043 | 7.978 eV |
| ▸ | S55 | — | 0.018 | 7.990 eV |
| ▸ | S56 | — | 0.052 | 8.025 eV |
| ▸ | S57 | — | 0.046 | 8.033 eV |
| ▸ | S58 | — | 0.043 | 8.055 eV |
| ▸ | S59 | — | 0.123 | 8.107 eV |
| ▸ | S60 | — | 0.012 | 8.115 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28536.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:16:17
Added 2026-09-10 20:52:54
Legacy ID None
System
Full Name 5-Phenoxy-anthra[1,9-cd]isoxazol-6-one
Short Name CID776372
PubChem CID 776372
Formula C20H11NO3
Mass 313.3 u
Point Group C1
Orientation xz
Aliases
10-phenoxy-15-oxa-14-azatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
5-phenoxy-6H-anthra[1,9-cd][1,2]oxazol-6-one
5-phenoxy-6H-anthra[1,9-cd]isoxazol-6-one
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 |
|---|---|---|---|---|---|---|---|
| 1551 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix