TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.015 | 3.501 eV |
| ▸ | S2 | — | 0.097 | 3.709 eV |
| ▸ | S3 | — | 0.025 | 4.065 eV |
| ▸ | S4 | — | 0.132 | 4.328 eV |
| ▸ | S5 | — | 0.310 | 4.405 eV |
| ▸ | S6 | — | 0.042 | 4.632 eV |
| ▸ | S7 | — | 0.029 | 4.731 eV |
| ▸ | S8 | — | 0.245 | 4.821 eV |
| ▸ | S9 | — | 0.306 | 4.859 eV |
| ▸ | S10 | — | 0.165 | 4.981 eV |
| ▸ | S11 | — | 0.184 | 5.061 eV |
| ▸ | S12 | — | 0.483 | 5.107 eV |
| ▸ | S13 | — | 0.356 | 5.269 eV |
| ▸ | S14 | — | 0.154 | 5.331 eV |
| ▸ | S15 | — | 0.037 | 5.394 eV |
| ▸ | S16 | — | 0.092 | 5.631 eV |
| ▸ | S17 | — | 0.087 | 5.662 eV |
| ▸ | S18 | — | 0.002 | 5.870 eV |
| ▸ | S19 | — | 0.025 | 5.920 eV |
| ▸ | S20 | — | 0.003 | 6.049 eV |
| ▸ | S21 | — | 0.073 | 6.103 eV |
| ▸ | S22 | — | 0.080 | 6.160 eV |
| ▸ | S23 | — | 0.007 | 6.325 eV |
| ▸ | S24 | — | 0.059 | 6.368 eV |
| ▸ | S25 | — | 0.011 | 6.425 eV |
| ▸ | S26 | — | 0.067 | 6.517 eV |
| ▸ | S27 | — | 0.047 | 6.579 eV |
| ▸ | S28 | — | 0.131 | 6.617 eV |
| ▸ | S29 | — | 0.051 | 6.632 eV |
| ▸ | S30 | — | 0.114 | 6.662 eV |
| ▸ | S31 | — | 0.001 | 6.752 eV |
| ▸ | S32 | — | 0.051 | 6.794 eV |
| ▸ | S33 | — | 0.005 | 6.866 eV |
| ▸ | S34 | — | 0.018 | 6.879 eV |
| ▸ | S35 | — | 0.492 | 6.930 eV |
| ▸ | S36 | — | 0.129 | 6.954 eV |
| ▸ | S37 | — | 0.166 | 6.973 eV |
| ▸ | S38 | — | 0.071 | 7.024 eV |
| ▸ | S39 | — | 0.148 | 7.068 eV |
| ▸ | S40 | — | 0.340 | 7.131 eV |
| ▸ | S41 | — | 0.322 | 7.178 eV |
| ▸ | S42 | — | 0.545 | 7.221 eV |
| ▸ | S43 | — | 0.075 | 7.235 eV |
| ▸ | S44 | — | 0.009 | 7.247 eV |
| ▸ | S45 | — | 0.337 | 7.250 eV |
| ▸ | S46 | — | 0.024 | 7.281 eV |
| ▸ | S47 | — | 0.010 | 7.349 eV |
| ▸ | S48 | — | 0.599 | 7.365 eV |
| ▸ | S49 | — | 0.018 | 7.388 eV |
| ▸ | S50 | — | 0.142 | 7.418 eV |
| ▸ | S51 | — | 0.000 | 7.439 eV |
| ▸ | S52 | — | 0.019 | 7.493 eV |
| ▸ | S53 | — | 0.502 | 7.513 eV |
| ▸ | S54 | — | 0.358 | 7.533 eV |
| ▸ | S55 | — | 0.008 | 7.539 eV |
| ▸ | S56 | — | 0.028 | 7.589 eV |
| ▸ | S57 | — | 0.490 | 7.626 eV |
| ▸ | S58 | — | 0.042 | 7.661 eV |
| ▸ | S59 | — | 0.050 | 7.671 eV |
| ▸ | S60 | — | 0.001 | 7.686 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30637.88
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:55:02
Added 2026-09-14 06:51:40
Legacy ID None
System
Full Name 1-Nitrocoronene
Short Name 1-nitrocoronene
PubChem CID 54732
Formula C24H11NO2
Mass 345.4 u
Point Group C1
Orientation xy
Aliases
CORONENE, 1-NITRO-
Mononitrocoronene
nitrocoronene
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 |
|---|---|---|---|---|---|---|---|
| 1770 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix