TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.642 | 3.171 eV |
| ▸ | S2 | — | 0.006 | 3.974 eV |
| ▸ | S3 | — | 0.002 | 4.022 eV |
| ▸ | S4 | — | 0.020 | 4.189 eV |
| ▸ | S5 | — | 0.019 | 4.349 eV |
| ▸ | S6 | — | 0.019 | 4.525 eV |
| ▸ | S7 | — | 0.001 | 4.606 eV |
| ▸ | S8 | — | 0.048 | 4.927 eV |
| ▸ | S9 | — | 0.006 | 5.006 eV |
| ▸ | S10 | — | 0.006 | 5.095 eV |
| ▸ | S11 | — | 0.027 | 5.289 eV |
| ▸ | S12 | — | 0.247 | 5.563 eV |
| ▸ | S13 | — | 0.206 | 5.714 eV |
| ▸ | S14 | — | 0.111 | 6.038 eV |
| ▸ | S15 | — | 0.117 | 6.060 eV |
| ▸ | S16 | — | 0.032 | 6.138 eV |
| ▸ | S17 | — | 0.064 | 6.204 eV |
| ▸ | S18 | — | 0.009 | 6.211 eV |
| ▸ | S19 | — | 0.048 | 6.268 eV |
| ▸ | S20 | — | 0.561 | 6.394 eV |
| ▸ | S21 | — | 0.049 | 6.430 eV |
| ▸ | S22 | — | 0.045 | 6.463 eV |
| ▸ | S23 | — | 0.005 | 6.531 eV |
| ▸ | S24 | — | 0.004 | 6.664 eV |
| ▸ | S25 | — | 0.262 | 6.699 eV |
| ▸ | S26 | — | 0.266 | 6.733 eV |
| ▸ | S27 | — | 0.132 | 6.815 eV |
| ▸ | S28 | — | 0.125 | 6.852 eV |
| ▸ | S29 | — | 0.010 | 6.918 eV |
| ▸ | S30 | — | 0.064 | 6.951 eV |
| ▸ | S31 | — | 0.149 | 6.970 eV |
| ▸ | S32 | — | 0.006 | 7.037 eV |
| ▸ | S33 | — | 0.104 | 7.075 eV |
| ▸ | S34 | — | 0.143 | 7.141 eV |
| ▸ | S35 | — | 0.015 | 7.142 eV |
| ▸ | S36 | — | 0.083 | 7.203 eV |
| ▸ | S37 | — | 0.140 | 7.213 eV |
| ▸ | S38 | — | 0.173 | 7.264 eV |
| ▸ | S39 | — | 0.018 | 7.338 eV |
| ▸ | S40 | — | 0.676 | 7.367 eV |
| ▸ | S41 | — | 0.161 | 7.372 eV |
| ▸ | S42 | — | 0.010 | 7.414 eV |
| ▸ | S43 | — | 0.215 | 7.456 eV |
| ▸ | S44 | — | 0.387 | 7.500 eV |
| ▸ | S45 | — | 0.094 | 7.513 eV |
| ▸ | S46 | — | 0.069 | 7.539 eV |
| ▸ | S47 | — | 0.191 | 7.567 eV |
| ▸ | S48 | — | 0.016 | 7.571 eV |
| ▸ | S49 | — | 0.070 | 7.609 eV |
| ▸ | S50 | — | 0.275 | 7.683 eV |
| ▸ | S51 | — | 0.033 | 7.706 eV |
| ▸ | S52 | — | 0.476 | 7.715 eV |
| ▸ | S53 | — | 0.039 | 7.729 eV |
| ▸ | S54 | — | 0.020 | 7.745 eV |
| ▸ | S55 | — | 0.423 | 7.796 eV |
| ▸ | S56 | — | 0.075 | 7.865 eV |
| ▸ | S57 | — | 0.012 | 7.926 eV |
| ▸ | S58 | — | 0.052 | 7.949 eV |
| ▸ | S59 | — | 0.005 | 8.009 eV |
| ▸ | S60 | — | 0.000 | 8.013 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26488.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:43:44
Added 2026-09-10 19:59:50
Legacy ID None
System
Full Name 3-Nitroperylene
Short Name 3-nitroperylene
PubChem CID 62743
Formula C20H11NO2
Mass 297.3 u
Point Group C1
Orientation xy
Aliases
Nitroperylene, 3-
Perylene, 3-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 |
|---|---|---|---|---|---|---|---|
| 1322 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix