TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.024 | 3.968 eV |
| ▸ | S2 | — | 0.018 | 4.234 eV |
| ▸ | S3 | — | 0.023 | 4.440 eV |
| ▸ | S4 | — | 0.004 | 4.606 eV |
| ▸ | S5 | — | 0.051 | 4.666 eV |
| ▸ | S6 | — | 0.037 | 4.806 eV |
| ▸ | S7 | — | 0.041 | 5.022 eV |
| ▸ | S8 | — | 0.066 | 5.160 eV |
| ▸ | S9 | — | 0.357 | 5.441 eV |
| ▸ | S10 | — | 0.597 | 5.520 eV |
| ▸ | S11 | — | 0.861 | 5.554 eV |
| ▸ | S12 | — | 0.098 | 5.697 eV |
| ▸ | S13 | — | 0.012 | 5.766 eV |
| ▸ | S14 | — | 0.058 | 6.151 eV |
| ▸ | S15 | — | 0.241 | 6.262 eV |
| ▸ | S16 | — | 0.087 | 6.368 eV |
| ▸ | S17 | — | 0.155 | 6.519 eV |
| ▸ | S18 | — | 0.078 | 6.580 eV |
| ▸ | S19 | — | 0.028 | 6.668 eV |
| ▸ | S20 | — | 0.056 | 6.833 eV |
| ▸ | S21 | — | 0.073 | 6.851 eV |
| ▸ | S22 | — | 0.028 | 6.853 eV |
| ▸ | S23 | — | 0.073 | 6.932 eV |
| ▸ | S24 | — | 0.033 | 7.000 eV |
| ▸ | S25 | — | 0.030 | 7.048 eV |
| ▸ | S26 | — | 0.068 | 7.070 eV |
| ▸ | S27 | — | 0.010 | 7.112 eV |
| ▸ | S28 | — | 0.069 | 7.164 eV |
| ▸ | S29 | — | 0.039 | 7.198 eV |
| ▸ | S30 | — | 0.154 | 7.271 eV |
| ▸ | S31 | — | 0.103 | 7.328 eV |
| ▸ | S32 | — | 0.023 | 7.376 eV |
| ▸ | S33 | — | 0.109 | 7.405 eV |
| ▸ | S34 | — | 0.188 | 7.463 eV |
| ▸ | S35 | — | 0.190 | 7.466 eV |
| ▸ | S36 | — | 0.188 | 7.488 eV |
| ▸ | S37 | — | 0.029 | 7.521 eV |
| ▸ | S38 | — | 0.067 | 7.527 eV |
| ▸ | S39 | — | 0.033 | 7.536 eV |
| ▸ | S40 | — | 0.017 | 7.577 eV |
| ▸ | S41 | — | 0.004 | 7.642 eV |
| ▸ | S42 | — | 0.005 | 7.681 eV |
| ▸ | S43 | — | 0.009 | 7.685 eV |
| ▸ | S44 | — | 0.015 | 7.705 eV |
| ▸ | S45 | — | 0.018 | 7.743 eV |
| ▸ | S46 | — | 0.006 | 7.794 eV |
| ▸ | S47 | — | 0.057 | 7.836 eV |
| ▸ | S48 | — | 0.186 | 7.894 eV |
| ▸ | S49 | — | 0.172 | 7.904 eV |
| ▸ | S50 | — | 0.079 | 7.949 eV |
| ▸ | S51 | — | 0.111 | 7.981 eV |
| ▸ | S52 | — | 0.091 | 8.001 eV |
| ▸ | S53 | — | 0.073 | 8.055 eV |
| ▸ | S54 | — | 0.106 | 8.089 eV |
| ▸ | S55 | — | 0.003 | 8.131 eV |
| ▸ | S56 | — | 0.126 | 8.153 eV |
| ▸ | S57 | — | 0.047 | 8.165 eV |
| ▸ | S58 | — | 0.091 | 8.178 eV |
| ▸ | S59 | — | 0.042 | 8.283 eV |
| ▸ | S60 | — | 0.014 | 8.314 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24414.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:38:40
Added 2026-09-10 19:30:41
Legacy ID None
System
Full Name 1-Nitrotriphenylene
Short Name 1-nitrotriphenylene
PubChem CID 157366
Formula C18H11NO2
Mass 273.3 u
Point Group C1
Orientation xy
Aliases Triphenylene, 1-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 |
|---|---|---|---|---|---|---|---|
| 1163 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix