TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.495 eV |
| ▸ | S2 | A' | 0.216 | 3.665 eV |
| ▸ | S3 | A' | 0.232 | 4.063 eV |
| ▸ | S4 | A' | 0.103 | 4.711 eV |
| ▸ | S5 | A" | 0.000 | 4.836 eV |
| ▸ | S6 | A' | 1.390 | 5.007 eV |
| ▸ | S7 | A" | 0.000 | 5.206 eV |
| ▸ | S8 | A' | 0.036 | 5.276 eV |
| ▸ | S9 | A" | 0.000 | 5.347 eV |
| ▸ | S10 | A' | 0.083 | 5.661 eV |
| ▸ | S11 | A' | 0.507 | 5.803 eV |
| ▸ | S12 | A" | 0.000 | 5.901 eV |
| ▸ | S13 | A' | 0.667 | 5.905 eV |
| ▸ | S14 | A' | 0.400 | 5.948 eV |
| ▸ | S15 | A' | 0.047 | 6.132 eV |
| ▸ | S16 | A' | 0.062 | 6.246 eV |
| ▸ | S17 | A" | 0.000 | 6.263 eV |
| ▸ | S18 | A' | 0.107 | 6.306 eV |
| ▸ | S19 | A" | 0.001 | 6.334 eV |
| ▸ | S20 | A' | 0.011 | 6.390 eV |
| ▸ | S21 | A' | 0.047 | 6.395 eV |
| ▸ | S22 | A' | 0.003 | 6.436 eV |
| ▸ | S23 | A" | 0.005 | 6.593 eV |
| ▸ | S24 | A' | 0.369 | 6.652 eV |
| ▸ | S25 | A' | 0.119 | 6.868 eV |
| ▸ | S26 | A" | 0.000 | 6.946 eV |
| ▸ | S27 | A" | 0.000 | 6.976 eV |
| ▸ | S28 | A' | 0.110 | 6.983 eV |
| ▸ | S29 | A" | 0.000 | 7.046 eV |
| ▸ | S30 | A" | 0.001 | 7.084 eV |
| ▸ | S31 | A' | 0.224 | 7.203 eV |
| ▸ | S32 | A" | 0.000 | 7.242 eV |
| ▸ | S33 | A' | 0.418 | 7.279 eV |
| ▸ | S34 | A' | 0.049 | 7.298 eV |
| ▸ | S35 | A' | 0.044 | 7.346 eV |
| ▸ | S36 | A" | 0.000 | 7.374 eV |
| ▸ | S37 | A' | 0.006 | 7.404 eV |
| ▸ | S38 | A' | 0.078 | 7.468 eV |
| ▸ | S39 | A" | 0.001 | 7.475 eV |
| ▸ | S40 | A" | 0.000 | 7.517 eV |
| ▸ | S41 | A" | 0.003 | 7.580 eV |
| ▸ | S42 | A' | 0.023 | 7.599 eV |
| ▸ | S43 | A" | 0.000 | 7.630 eV |
| ▸ | S44 | A" | 0.001 | 7.719 eV |
| ▸ | S45 | A" | 0.002 | 7.759 eV |
| ▸ | S46 | A' | 0.027 | 7.774 eV |
| ▸ | S47 | A" | 0.001 | 7.800 eV |
| ▸ | S48 | A" | 0.000 | 7.864 eV |
| ▸ | S49 | A" | 0.000 | 7.920 eV |
| ▸ | S50 | A' | 0.201 | 7.922 eV |
| ▸ | S51 | A' | 0.096 | 7.924 eV |
| ▸ | S52 | A' | 0.188 | 8.015 eV |
| ▸ | S53 | A" | 0.000 | 8.064 eV |
| ▸ | S54 | A" | 0.000 | 8.085 eV |
| ▸ | S55 | A" | 0.008 | 8.088 eV |
| ▸ | S56 | A' | 0.309 | 8.111 eV |
| ▸ | S57 | A" | 0.007 | 8.112 eV |
| ▸ | S58 | A" | 0.000 | 8.147 eV |
| ▸ | S59 | A' | 0.001 | 8.156 eV |
| ▸ | S60 | A' | 0.058 | 8.177 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26419.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:31:35
Added 2026-09-10 21:29:42
Legacy ID None
System
Full Name N-phenazin-2-ylbenzamide
Short Name n-phenazin-2-ylbenzamide
PubChem CID 5110696
Formula C19H13N3O
Mass 299.3 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1706 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix