TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.135 eV |
| ▸ | S2 | A' | 0.022 | 4.398 eV |
| ▸ | S3 | A' | 0.104 | 4.459 eV |
| ▸ | S4 | A" | 0.000 | 4.680 eV |
| ▸ | S5 | A' | 0.442 | 4.941 eV |
| ▸ | S6 | A' | 0.571 | 5.278 eV |
| ▸ | S7 | A' | 0.058 | 5.792 eV |
| ▸ | S8 | A' | 0.047 | 6.005 eV |
| ▸ | S9 | A' | 0.565 | 6.250 eV |
| ▸ | S10 | A" | 0.000 | 6.379 eV |
| ▸ | S11 | A' | 0.198 | 6.497 eV |
| ▸ | S12 | A' | 0.045 | 6.705 eV |
| ▸ | S13 | A' | 0.071 | 6.875 eV |
| ▸ | S14 | A" | 0.000 | 7.047 eV |
| ▸ | S15 | A' | 0.046 | 7.055 eV |
| ▸ | S16 | A" | 0.000 | 7.117 eV |
| ▸ | S17 | A' | 0.436 | 7.173 eV |
| ▸ | S18 | A' | 0.253 | 7.205 eV |
| ▸ | S19 | A" | 0.001 | 7.336 eV |
| ▸ | S20 | A" | 0.000 | 7.376 eV |
| ▸ | S21 | A' | 0.240 | 7.471 eV |
| ▸ | S22 | A" | 0.000 | 7.475 eV |
| ▸ | S23 | A' | 0.271 | 7.527 eV |
| ▸ | S24 | A" | 0.001 | 7.577 eV |
| ▸ | S25 | A" | 0.001 | 7.634 eV |
| ▸ | S26 | A' | 0.010 | 7.668 eV |
| ▸ | S27 | A" | 0.004 | 7.735 eV |
| ▸ | S28 | A" | 0.001 | 7.816 eV |
| ▸ | S29 | A" | 0.003 | 7.856 eV |
| ▸ | S30 | A" | 0.001 | 7.885 eV |
| ▸ | S31 | A' | 0.078 | 8.092 eV |
| ▸ | S32 | A" | 0.000 | 8.100 eV |
| ▸ | S33 | A' | 0.002 | 8.132 eV |
| ▸ | S34 | A" | 0.008 | 8.145 eV |
| ▸ | S35 | A' | 0.155 | 8.190 eV |
| ▸ | S36 | A" | 0.000 | 8.205 eV |
| ▸ | S37 | A" | 0.000 | 8.211 eV |
| ▸ | S38 | A" | 0.000 | 8.324 eV |
| ▸ | S39 | A" | 0.001 | 8.419 eV |
| ▸ | S40 | A" | 0.000 | 8.427 eV |
| ▸ | S41 | A" | 0.000 | 8.445 eV |
| ▸ | S42 | A' | 0.080 | 8.472 eV |
| ▸ | S43 | A" | 0.000 | 8.584 eV |
| ▸ | S44 | A' | 0.287 | 8.622 eV |
| ▸ | S45 | A" | 0.000 | 8.701 eV |
| ▸ | S46 | A" | 0.000 | 8.773 eV |
| ▸ | S47 | A' | 0.002 | 8.779 eV |
| ▸ | S48 | A" | 0.006 | 8.816 eV |
| ▸ | S49 | A" | 0.000 | 8.908 eV |
| ▸ | S50 | A" | 0.001 | 8.946 eV |
| ▸ | S51 | A" | 0.008 | 9.019 eV |
| ▸ | S52 | A' | 0.322 | 9.030 eV |
| ▸ | S53 | A" | 0.001 | 9.069 eV |
| ▸ | S54 | A' | 0.062 | 9.078 eV |
| ▸ | S55 | A" | 0.000 | 9.097 eV |
| ▸ | S56 | A" | 0.000 | 9.141 eV |
| ▸ | S57 | A' | 0.150 | 9.203 eV |
| ▸ | S58 | A" | 0.004 | 9.238 eV |
| ▸ | S59 | A" | 0.001 | 9.282 eV |
| ▸ | S60 | A' | 0.049 | 9.283 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19634.58
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:41:04
Added 2026-09-10 19:59:22
Legacy ID None
System
Full Name 3-Nitro-9H-carbazole
Short Name 3-nitrocarbazole
PubChem CID 76503
Formula C12H8N2O2
Mass 212.2 u
Point Group Cs
Orientation xy
Aliases
9H-Carbazole, 3-nitro-
CARBAZOLE, 3-NITRO-
INF-51
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 |
|---|---|---|---|---|---|---|---|
| 1319 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix