TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.022 | 3.501 eV |
| ▸ | S2 | B | 0.025 | 3.675 eV |
| ▸ | S3 | A | 0.134 | 4.021 eV |
| ▸ | S4 | B | 0.009 | 4.087 eV |
| ▸ | S5 | B | 0.135 | 4.354 eV |
| ▸ | S6 | A | 0.160 | 4.375 eV |
| ▸ | S7 | A | 0.043 | 4.558 eV |
| ▸ | S8 | B | 0.053 | 4.630 eV |
| ▸ | S9 | B | 0.001 | 4.682 eV |
| ▸ | S10 | A | 0.106 | 4.758 eV |
| ▸ | S11 | B | 0.002 | 4.846 eV |
| ▸ | S12 | A | 0.184 | 4.859 eV |
| ▸ | S13 | B | 0.409 | 4.861 eV |
| ▸ | S14 | B | 0.063 | 4.994 eV |
| ▸ | S15 | A | 0.254 | 5.003 eV |
| ▸ | S16 | A | 0.394 | 5.167 eV |
| ▸ | S17 | A | 0.000 | 5.273 eV |
| ▸ | S18 | B | 0.365 | 5.283 eV |
| ▸ | S19 | B | 0.207 | 5.332 eV |
| ▸ | S20 | A | 0.223 | 5.606 eV |
| ▸ | S21 | B | 0.000 | 5.703 eV |
| ▸ | S22 | A | 0.002 | 5.793 eV |
| ▸ | S23 | A | 0.033 | 5.840 eV |
| ▸ | S24 | B | 0.000 | 5.965 eV |
| ▸ | S25 | B | 0.077 | 6.053 eV |
| ▸ | S26 | A | 0.000 | 6.091 eV |
| ▸ | S27 | A | 0.145 | 6.142 eV |
| ▸ | S28 | B | 0.008 | 6.171 eV |
| ▸ | S29 | B | 0.002 | 6.294 eV |
| ▸ | S30 | A | 0.000 | 6.316 eV |
| ▸ | S31 | B | 0.010 | 6.337 eV |
| ▸ | S32 | A | 0.057 | 6.405 eV |
| ▸ | S33 | B | 0.007 | 6.476 eV |
| ▸ | S34 | A | 0.047 | 6.496 eV |
| ▸ | S35 | A | 0.289 | 6.527 eV |
| ▸ | S36 | B | 0.010 | 6.527 eV |
| ▸ | S37 | B | 0.009 | 6.554 eV |
| ▸ | S38 | A | 0.001 | 6.628 eV |
| ▸ | S39 | B | 0.093 | 6.629 eV |
| ▸ | S40 | A | 0.009 | 6.661 eV |
| ▸ | S41 | A | 0.008 | 6.750 eV |
| ▸ | S42 | B | 0.004 | 6.763 eV |
| ▸ | S43 | A | 0.000 | 6.772 eV |
| ▸ | S44 | B | 0.001 | 6.800 eV |
| ▸ | S45 | A | 0.013 | 6.807 eV |
| ▸ | S46 | B | 0.177 | 6.872 eV |
| ▸ | S47 | A | 0.002 | 6.875 eV |
| ▸ | S48 | B | 0.112 | 6.928 eV |
| ▸ | S49 | B | 0.172 | 6.940 eV |
| ▸ | S50 | B | 0.295 | 7.055 eV |
| ▸ | S51 | A | 0.348 | 7.057 eV |
| ▸ | S52 | A | 0.307 | 7.147 eV |
| ▸ | S53 | A | 0.099 | 7.183 eV |
| ▸ | S54 | B | 0.160 | 7.212 eV |
| ▸ | S55 | A | 0.178 | 7.229 eV |
| ▸ | S56 | B | 0.242 | 7.258 eV |
| ▸ | S57 | B | 0.300 | 7.280 eV |
| ▸ | S58 | A | 0.222 | 7.280 eV |
| ▸ | S59 | A | 0.003 | 7.334 eV |
| ▸ | S60 | B | 0.002 | 7.348 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36203.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:31:36
Added 2026-09-14 09:01:48
Legacy ID None
System
Full Name 1,2-Dinitrocoronene
Short Name dinitrocoronen
PubChem CID 129648285
Formula C24H10N2O4
Mass 390.4 u
Point Group C2
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 2046 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix