TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.382 eV |
| ▸ | S2 | A' | 0.055 | 3.742 eV |
| ▸ | S3 | A" | 0.000 | 4.041 eV |
| ▸ | S4 | A' | 0.149 | 4.091 eV |
| ▸ | S5 | A" | 0.000 | 4.538 eV |
| ▸ | S6 | A' | 0.096 | 4.755 eV |
| ▸ | S7 | A" | 0.000 | 4.987 eV |
| ▸ | S8 | A" | 0.000 | 5.111 eV |
| ▸ | S9 | A' | 1.013 | 5.124 eV |
| ▸ | S10 | A' | 0.212 | 5.474 eV |
| ▸ | S11 | A' | 0.281 | 5.970 eV |
| ▸ | S12 | A" | 0.001 | 6.033 eV |
| ▸ | S13 | A' | 0.993 | 6.171 eV |
| ▸ | S14 | A" | 0.000 | 6.282 eV |
| ▸ | S15 | A' | 0.020 | 6.356 eV |
| ▸ | S16 | A' | 0.065 | 6.511 eV |
| ▸ | S17 | A" | 0.000 | 6.514 eV |
| ▸ | S18 | A" | 0.004 | 6.591 eV |
| ▸ | S19 | A' | 0.233 | 6.655 eV |
| ▸ | S20 | A' | 0.005 | 6.737 eV |
| ▸ | S21 | A" | 0.001 | 6.783 eV |
| ▸ | S22 | A" | 0.001 | 6.854 eV |
| ▸ | S23 | A' | 0.052 | 6.880 eV |
| ▸ | S24 | A' | 0.194 | 6.978 eV |
| ▸ | S25 | A" | 0.000 | 7.007 eV |
| ▸ | S26 | A" | 0.001 | 7.042 eV |
| ▸ | S27 | A' | 0.149 | 7.191 eV |
| ▸ | S28 | A' | 0.002 | 7.350 eV |
| ▸ | S29 | A" | 0.002 | 7.436 eV |
| ▸ | S30 | A' | 0.212 | 7.474 eV |
| ▸ | S31 | A" | 0.000 | 7.740 eV |
| ▸ | S32 | A' | 0.067 | 7.748 eV |
| ▸ | S33 | A' | 0.119 | 7.807 eV |
| ▸ | S34 | A" | 0.000 | 7.882 eV |
| ▸ | S35 | A" | 0.000 | 7.949 eV |
| ▸ | S36 | A' | 0.043 | 8.041 eV |
| ▸ | S37 | A" | 0.000 | 8.057 eV |
| ▸ | S38 | A" | 0.001 | 8.067 eV |
| ▸ | S39 | A" | 0.001 | 8.171 eV |
| ▸ | S40 | A' | 0.003 | 8.176 eV |
| ▸ | S41 | A" | 0.003 | 8.208 eV |
| ▸ | S42 | A" | 0.000 | 8.228 eV |
| ▸ | S43 | A' | 0.343 | 8.231 eV |
| ▸ | S44 | A" | 0.004 | 8.381 eV |
| ▸ | S45 | A" | 0.008 | 8.389 eV |
| ▸ | S46 | A" | 0.000 | 8.485 eV |
| ▸ | S47 | A' | 0.002 | 8.495 eV |
| ▸ | S48 | A" | 0.000 | 8.520 eV |
| ▸ | S49 | A" | 0.000 | 8.576 eV |
| ▸ | S50 | A' | 0.014 | 8.620 eV |
| ▸ | S51 | A' | 0.054 | 8.645 eV |
| ▸ | S52 | A" | 0.000 | 8.653 eV |
| ▸ | S53 | A' | 0.051 | 8.674 eV |
| ▸ | S54 | A" | 0.000 | 8.709 eV |
| ▸ | S55 | A" | 0.000 | 8.729 eV |
| ▸ | S56 | A" | 0.000 | 8.761 eV |
| ▸ | S57 | A" | 0.000 | 8.803 eV |
| ▸ | S58 | A' | 0.010 | 8.824 eV |
| ▸ | S59 | A" | 0.001 | 8.886 eV |
| ▸ | S60 | A" | 0.000 | 8.900 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21107.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:57:35
Added 2026-09-10 19:44:44
Legacy ID None
System
Full Name 2-Nitrophenazine
Short Name 2-nitrophenazine
PubChem CID 145690
Formula C12H7N3O2
Mass 225.2 u
Point Group Cs
Orientation yx
Aliases Phenazine, 2-nitro-
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 |
|---|---|---|---|---|---|---|---|
| 1242 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix