TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.382 | 3.229 eV |
| ▸ | S2 | — | 0.185 | 3.847 eV |
| ▸ | S3 | — | 0.004 | 4.051 eV |
| ▸ | S4 | — | 0.015 | 4.227 eV |
| ▸ | S5 | — | 0.010 | 4.418 eV |
| ▸ | S6 | — | 0.010 | 4.553 eV |
| ▸ | S7 | — | 0.003 | 4.620 eV |
| ▸ | S8 | — | 0.010 | 4.823 eV |
| ▸ | S9 | — | 0.002 | 5.010 eV |
| ▸ | S10 | — | 0.008 | 5.114 eV |
| ▸ | S11 | — | 0.019 | 5.191 eV |
| ▸ | S12 | — | 0.396 | 5.568 eV |
| ▸ | S13 | — | 0.083 | 5.701 eV |
| ▸ | S14 | — | 0.075 | 5.889 eV |
| ▸ | S15 | — | 0.067 | 5.940 eV |
| ▸ | S16 | — | 0.269 | 6.021 eV |
| ▸ | S17 | — | 0.014 | 6.122 eV |
| ▸ | S18 | — | 0.017 | 6.196 eV |
| ▸ | S19 | — | 0.009 | 6.275 eV |
| ▸ | S20 | — | 0.043 | 6.305 eV |
| ▸ | S21 | — | 0.292 | 6.387 eV |
| ▸ | S22 | — | 0.038 | 6.477 eV |
| ▸ | S23 | — | 0.005 | 6.541 eV |
| ▸ | S24 | — | 0.023 | 6.599 eV |
| ▸ | S25 | — | 0.023 | 6.610 eV |
| ▸ | S26 | — | 0.030 | 6.672 eV |
| ▸ | S27 | — | 0.010 | 6.718 eV |
| ▸ | S28 | — | 0.104 | 6.733 eV |
| ▸ | S29 | — | 0.068 | 6.793 eV |
| ▸ | S30 | — | 0.413 | 6.876 eV |
| ▸ | S31 | — | 0.244 | 6.906 eV |
| ▸ | S32 | — | 0.056 | 6.950 eV |
| ▸ | S33 | — | 0.049 | 6.992 eV |
| ▸ | S34 | — | 0.151 | 7.018 eV |
| ▸ | S35 | — | 0.120 | 7.115 eV |
| ▸ | S36 | — | 0.176 | 7.191 eV |
| ▸ | S37 | — | 0.234 | 7.196 eV |
| ▸ | S38 | — | 0.016 | 7.221 eV |
| ▸ | S39 | — | 0.094 | 7.239 eV |
| ▸ | S40 | — | 0.096 | 7.284 eV |
| ▸ | S41 | — | 1.159 | 7.328 eV |
| ▸ | S42 | — | 0.707 | 7.350 eV |
| ▸ | S43 | — | 0.222 | 7.405 eV |
| ▸ | S44 | — | 0.248 | 7.414 eV |
| ▸ | S45 | — | 0.035 | 7.425 eV |
| ▸ | S46 | — | 0.157 | 7.454 eV |
| ▸ | S47 | — | 0.033 | 7.492 eV |
| ▸ | S48 | — | 0.028 | 7.550 eV |
| ▸ | S49 | — | 0.047 | 7.573 eV |
| ▸ | S50 | — | 0.013 | 7.665 eV |
| ▸ | S51 | — | 0.049 | 7.731 eV |
| ▸ | S52 | — | 0.011 | 7.741 eV |
| ▸ | S53 | — | 0.144 | 7.765 eV |
| ▸ | S54 | — | 0.025 | 7.857 eV |
| ▸ | S55 | — | 0.031 | 7.892 eV |
| ▸ | S56 | — | 0.145 | 7.942 eV |
| ▸ | S57 | — | 0.029 | 7.975 eV |
| ▸ | S58 | — | 0.010 | 7.987 eV |
| ▸ | S59 | — | 0.024 | 8.023 eV |
| ▸ | S60 | — | 0.008 | 8.040 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26488.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:42:42
Added 2026-09-10 19:29:56
Legacy ID None
System
Full Name 1-Nitroperylene
Short Name 1-nitroperylene
PubChem CID 149805
Formula C20H11NO2
Mass 297.3 u
Point Group C1
Orientation xy
Aliases
Nitroperylene
Perylene, 1-nitro-
Perylene, 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 |
|---|---|---|---|---|---|---|---|
| 1159 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix