TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.096 eV |
| ▸ | S2 | A' | 0.021 | 4.129 eV |
| ▸ | S3 | A' | 0.231 | 4.313 eV |
| ▸ | S4 | A" | 0.000 | 4.609 eV |
| ▸ | S5 | A' | 0.001 | 4.701 eV |
| ▸ | S6 | A' | 0.010 | 4.796 eV |
| ▸ | S7 | A' | 0.739 | 5.066 eV |
| ▸ | S8 | A' | 0.457 | 5.313 eV |
| ▸ | S9 | A' | 0.134 | 5.407 eV |
| ▸ | S10 | A' | 0.331 | 5.632 eV |
| ▸ | S11 | A' | 0.296 | 5.864 eV |
| ▸ | S12 | A' | 0.114 | 5.902 eV |
| ▸ | S13 | A' | 0.125 | 6.083 eV |
| ▸ | S14 | A' | 0.190 | 6.198 eV |
| ▸ | S15 | A' | 0.219 | 6.296 eV |
| ▸ | S16 | A' | 0.057 | 6.514 eV |
| ▸ | S17 | A' | 0.031 | 6.586 eV |
| ▸ | S18 | A" | 0.000 | 6.741 eV |
| ▸ | S19 | A' | 0.017 | 6.743 eV |
| ▸ | S20 | A' | 0.020 | 6.820 eV |
| ▸ | S21 | A' | 0.051 | 6.923 eV |
| ▸ | S22 | A' | 0.078 | 6.955 eV |
| ▸ | S23 | A" | 0.001 | 6.996 eV |
| ▸ | S24 | A' | 0.247 | 7.067 eV |
| ▸ | S25 | A' | 0.224 | 7.115 eV |
| ▸ | S26 | A" | 0.000 | 7.167 eV |
| ▸ | S27 | A" | 0.001 | 7.256 eV |
| ▸ | S28 | A' | 0.072 | 7.286 eV |
| ▸ | S29 | A' | 0.089 | 7.302 eV |
| ▸ | S30 | A" | 0.001 | 7.322 eV |
| ▸ | S31 | A" | 0.001 | 7.369 eV |
| ▸ | S32 | A" | 0.000 | 7.442 eV |
| ▸ | S33 | A' | 0.262 | 7.528 eV |
| ▸ | S34 | A" | 0.000 | 7.541 eV |
| ▸ | S35 | A' | 0.565 | 7.555 eV |
| ▸ | S36 | A" | 0.000 | 7.563 eV |
| ▸ | S37 | A' | 0.119 | 7.563 eV |
| ▸ | S38 | A" | 0.000 | 7.638 eV |
| ▸ | S39 | A' | 0.232 | 7.641 eV |
| ▸ | S40 | A" | 0.000 | 7.650 eV |
| ▸ | S41 | A" | 0.001 | 7.654 eV |
| ▸ | S42 | A" | 0.006 | 7.710 eV |
| ▸ | S43 | A" | 0.005 | 7.742 eV |
| ▸ | S44 | A' | 0.018 | 7.746 eV |
| ▸ | S45 | A' | 0.071 | 7.840 eV |
| ▸ | S46 | A" | 0.000 | 7.873 eV |
| ▸ | S47 | A" | 0.000 | 7.938 eV |
| ▸ | S48 | A' | 0.286 | 7.956 eV |
| ▸ | S49 | A" | 0.004 | 7.956 eV |
| ▸ | S50 | A" | 0.000 | 8.082 eV |
| ▸ | S51 | A" | 0.000 | 8.142 eV |
| ▸ | S52 | A" | 0.001 | 8.153 eV |
| ▸ | S53 | A' | 0.112 | 8.194 eV |
| ▸ | S54 | A' | 0.066 | 8.224 eV |
| ▸ | S55 | A" | 0.000 | 8.248 eV |
| ▸ | S56 | A' | 0.124 | 8.251 eV |
| ▸ | S57 | A" | 0.000 | 8.318 eV |
| ▸ | S58 | A' | 0.341 | 8.333 eV |
| ▸ | S59 | A" | 0.000 | 8.342 eV |
| ▸ | S60 | A" | 0.000 | 8.357 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24415.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:13:02
Added 2026-09-10 19:45:05
Legacy ID None
System
Full Name 2-Nitrotriphenylene
Short Name 2-nitrotriphenylene
PubChem CID 149914
Formula C18H11NO2
Mass 273.3 u
Point Group Cs
Orientation xy
Aliases Triphenylene, 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 |
|---|---|---|---|---|---|---|---|
| 1244 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix