TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.272 | 3.776 eV |
| ▸ | S2 | — | 0.045 | 3.940 eV |
| ▸ | S3 | — | 0.068 | 4.159 eV |
| ▸ | S4 | — | 0.032 | 4.583 eV |
| ▸ | S5 | — | 0.110 | 4.696 eV |
| ▸ | S6 | — | 0.028 | 4.732 eV |
| ▸ | S7 | — | 0.345 | 4.808 eV |
| ▸ | S8 | — | 0.063 | 4.954 eV |
| ▸ | S9 | — | 0.101 | 5.168 eV |
| ▸ | S10 | — | 0.107 | 5.278 eV |
| ▸ | S11 | — | 0.220 | 5.451 eV |
| ▸ | S12 | — | 0.044 | 5.603 eV |
| ▸ | S13 | — | 0.066 | 5.653 eV |
| ▸ | S14 | — | 0.253 | 5.729 eV |
| ▸ | S15 | — | 0.330 | 5.943 eV |
| ▸ | S16 | — | 0.247 | 6.042 eV |
| ▸ | S17 | — | 0.297 | 6.250 eV |
| ▸ | S18 | — | 0.036 | 6.368 eV |
| ▸ | S19 | — | 0.009 | 6.421 eV |
| ▸ | S20 | — | 0.017 | 6.514 eV |
| ▸ | S21 | — | 0.015 | 6.572 eV |
| ▸ | S22 | — | 0.014 | 6.602 eV |
| ▸ | S23 | — | 0.216 | 6.627 eV |
| ▸ | S24 | — | 0.200 | 6.752 eV |
| ▸ | S25 | — | 0.055 | 6.772 eV |
| ▸ | S26 | — | 0.007 | 6.896 eV |
| ▸ | S27 | — | 0.704 | 6.947 eV |
| ▸ | S28 | — | 0.621 | 6.963 eV |
| ▸ | S29 | — | 0.049 | 7.025 eV |
| ▸ | S30 | — | 0.038 | 7.094 eV |
| ▸ | S31 | — | 0.406 | 7.128 eV |
| ▸ | S32 | — | 0.005 | 7.180 eV |
| ▸ | S33 | — | 0.003 | 7.223 eV |
| ▸ | S34 | — | 0.004 | 7.234 eV |
| ▸ | S35 | — | 0.042 | 7.289 eV |
| ▸ | S36 | — | 0.021 | 7.317 eV |
| ▸ | S37 | — | 0.113 | 7.391 eV |
| ▸ | S38 | — | 0.013 | 7.402 eV |
| ▸ | S39 | — | 0.220 | 7.428 eV |
| ▸ | S40 | — | 0.089 | 7.469 eV |
| ▸ | S41 | — | 0.188 | 7.487 eV |
| ▸ | S42 | — | 0.001 | 7.533 eV |
| ▸ | S43 | — | 0.033 | 7.558 eV |
| ▸ | S44 | — | 0.129 | 7.618 eV |
| ▸ | S45 | — | 0.001 | 7.654 eV |
| ▸ | S46 | — | 0.000 | 7.683 eV |
| ▸ | S47 | — | 0.116 | 7.695 eV |
| ▸ | S48 | — | 0.065 | 7.753 eV |
| ▸ | S49 | — | 0.019 | 7.771 eV |
| ▸ | S50 | — | 0.003 | 7.794 eV |
| ▸ | S51 | — | 0.012 | 7.820 eV |
| ▸ | S52 | — | 0.014 | 7.844 eV |
| ▸ | S53 | — | 0.123 | 7.912 eV |
| ▸ | S54 | — | 0.067 | 7.921 eV |
| ▸ | S55 | — | 0.005 | 7.970 eV |
| ▸ | S56 | — | 0.021 | 7.980 eV |
| ▸ | S57 | — | 0.009 | 8.001 eV |
| ▸ | S58 | — | 0.011 | 8.024 eV |
| ▸ | S59 | — | 0.029 | 8.040 eV |
| ▸ | S60 | — | 0.004 | 8.076 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26489.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:10:09
Added 2026-09-10 19:58:51
Legacy ID None
System
Full Name 3-Nitrobenzo[e]pyrene
Short Name 3-nitrobenzo(e)pyrene
PubChem CID 149804
Formula C20H11NO2
Mass 297.3 u
Point Group C1
Orientation xy
Aliases
3-Nitro-benzo[e]pyrene
BENZO(e)PYRENE, 3-NITRO-
Benzo[e]pyrene, 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 |
|---|---|---|---|---|---|---|---|
| 1317 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix