TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.070 | 3.251 eV |
| ▸ | S2 | — | 0.001 | 3.470 eV |
| ▸ | S3 | — | 0.094 | 3.774 eV |
| ▸ | S4 | — | 0.189 | 4.152 eV |
| ▸ | S5 | — | 0.001 | 4.328 eV |
| ▸ | S6 | — | 0.003 | 4.357 eV |
| ▸ | S7 | — | 0.005 | 4.682 eV |
| ▸ | S8 | — | 0.359 | 4.823 eV |
| ▸ | S9 | — | 0.150 | 5.027 eV |
| ▸ | S10 | — | 0.000 | 5.217 eV |
| ▸ | S11 | — | 0.059 | 5.250 eV |
| ▸ | S12 | — | 0.000 | 5.387 eV |
| ▸ | S13 | — | 0.001 | 5.601 eV |
| ▸ | S14 | — | 0.027 | 5.647 eV |
| ▸ | S15 | — | 0.389 | 5.774 eV |
| ▸ | S16 | — | 0.102 | 5.871 eV |
| ▸ | S17 | — | 1.070 | 5.956 eV |
| ▸ | S18 | — | 0.231 | 5.989 eV |
| ▸ | S19 | — | 0.000 | 6.094 eV |
| ▸ | S20 | — | 0.412 | 6.203 eV |
| ▸ | S21 | — | 0.044 | 6.259 eV |
| ▸ | S22 | — | 0.114 | 6.352 eV |
| ▸ | S23 | — | 0.205 | 6.427 eV |
| ▸ | S24 | — | 0.082 | 6.520 eV |
| ▸ | S25 | — | 0.000 | 6.554 eV |
| ▸ | S26 | — | 0.003 | 6.595 eV |
| ▸ | S27 | — | 0.032 | 6.598 eV |
| ▸ | S28 | — | 0.001 | 6.631 eV |
| ▸ | S29 | — | 0.180 | 6.652 eV |
| ▸ | S30 | — | 0.221 | 6.678 eV |
| ▸ | S31 | — | 0.449 | 6.846 eV |
| ▸ | S32 | — | 0.124 | 6.866 eV |
| ▸ | S33 | — | 0.032 | 6.896 eV |
| ▸ | S34 | — | 0.000 | 6.943 eV |
| ▸ | S35 | — | 0.378 | 7.033 eV |
| ▸ | S36 | — | 0.152 | 7.104 eV |
| ▸ | S37 | — | 0.051 | 7.193 eV |
| ▸ | S38 | — | 0.027 | 7.249 eV |
| ▸ | S39 | — | 0.004 | 7.316 eV |
| ▸ | S40 | — | 0.002 | 7.326 eV |
| ▸ | S41 | — | 0.061 | 7.340 eV |
| ▸ | S42 | — | 0.008 | 7.366 eV |
| ▸ | S43 | — | 0.002 | 7.431 eV |
| ▸ | S44 | — | 0.011 | 7.442 eV |
| ▸ | S45 | — | 0.083 | 7.465 eV |
| ▸ | S46 | — | 0.095 | 7.508 eV |
| ▸ | S47 | — | 0.015 | 7.512 eV |
| ▸ | S48 | — | 0.062 | 7.534 eV |
| ▸ | S49 | — | 0.029 | 7.549 eV |
| ▸ | S50 | — | 0.003 | 7.568 eV |
| ▸ | S51 | — | 0.004 | 7.578 eV |
| ▸ | S52 | — | 0.064 | 7.620 eV |
| ▸ | S53 | — | 0.047 | 7.649 eV |
| ▸ | S54 | — | 0.008 | 7.670 eV |
| ▸ | S55 | — | 0.002 | 7.672 eV |
| ▸ | S56 | — | 0.006 | 7.711 eV |
| ▸ | S57 | — | 0.040 | 7.735 eV |
| ▸ | S58 | — | 0.002 | 7.751 eV |
| ▸ | S59 | — | 0.058 | 7.845 eV |
| ▸ | S60 | — | 0.036 | 7.866 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32620.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:07:38
Added 2026-09-14 08:02:43
Legacy ID None
System
Full Name N-(2,3-dihydro-1,4-benzodioxin-6-yl)phenazine-1-carboxamide
Short Name CID4617636
PubChem CID 4617636
Formula C21H15N3O3
Mass 357.4 u
Point Group C1
Orientation xy
Aliases N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)phenazine-1-carboxamide
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 |
|---|---|---|---|---|---|---|---|
| 1917 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix