TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.140 | 3.752 eV |
| ▸ | S2 | — | 0.009 | 3.946 eV |
| ▸ | S3 | — | 0.091 | 4.224 eV |
| ▸ | S4 | — | 0.051 | 4.589 eV |
| ▸ | S5 | — | 0.142 | 4.622 eV |
| ▸ | S6 | — | 0.010 | 4.694 eV |
| ▸ | S7 | — | 0.046 | 4.873 eV |
| ▸ | S8 | — | 0.147 | 4.947 eV |
| ▸ | S9 | — | 0.005 | 5.076 eV |
| ▸ | S10 | — | 0.418 | 5.272 eV |
| ▸ | S11 | — | 0.084 | 5.404 eV |
| ▸ | S12 | — | 0.464 | 5.464 eV |
| ▸ | S13 | — | 0.156 | 5.614 eV |
| ▸ | S14 | — | 0.001 | 5.648 eV |
| ▸ | S15 | — | 0.203 | 5.862 eV |
| ▸ | S16 | — | 0.070 | 5.918 eV |
| ▸ | S17 | — | 0.225 | 6.068 eV |
| ▸ | S18 | — | 0.050 | 6.202 eV |
| ▸ | S19 | — | 0.270 | 6.320 eV |
| ▸ | S20 | — | 0.108 | 6.482 eV |
| ▸ | S21 | — | 0.013 | 6.549 eV |
| ▸ | S22 | — | 0.121 | 6.587 eV |
| ▸ | S23 | — | 0.001 | 6.658 eV |
| ▸ | S24 | — | 0.005 | 6.727 eV |
| ▸ | S25 | — | 0.219 | 6.782 eV |
| ▸ | S26 | — | 0.462 | 6.901 eV |
| ▸ | S27 | — | 0.278 | 6.928 eV |
| ▸ | S28 | — | 0.104 | 6.955 eV |
| ▸ | S29 | — | 0.087 | 6.973 eV |
| ▸ | S30 | — | 0.026 | 7.071 eV |
| ▸ | S31 | — | 0.029 | 7.119 eV |
| ▸ | S32 | — | 0.084 | 7.125 eV |
| ▸ | S33 | — | 0.016 | 7.150 eV |
| ▸ | S34 | — | 0.603 | 7.180 eV |
| ▸ | S35 | — | 0.159 | 7.209 eV |
| ▸ | S36 | — | 0.103 | 7.241 eV |
| ▸ | S37 | — | 0.214 | 7.293 eV |
| ▸ | S38 | — | 0.089 | 7.327 eV |
| ▸ | S39 | — | 0.010 | 7.351 eV |
| ▸ | S40 | — | 0.032 | 7.445 eV |
| ▸ | S41 | — | 0.076 | 7.495 eV |
| ▸ | S42 | — | 0.094 | 7.540 eV |
| ▸ | S43 | — | 0.060 | 7.568 eV |
| ▸ | S44 | — | 0.045 | 7.580 eV |
| ▸ | S45 | — | 0.019 | 7.628 eV |
| ▸ | S46 | — | 0.030 | 7.647 eV |
| ▸ | S47 | — | 0.038 | 7.675 eV |
| ▸ | S48 | — | 0.009 | 7.726 eV |
| ▸ | S49 | — | 0.011 | 7.734 eV |
| ▸ | S50 | — | 0.016 | 7.801 eV |
| ▸ | S51 | — | 0.078 | 7.813 eV |
| ▸ | S52 | — | 0.042 | 7.859 eV |
| ▸ | S53 | — | 0.020 | 7.874 eV |
| ▸ | S54 | — | 0.099 | 7.906 eV |
| ▸ | S55 | — | 0.002 | 7.936 eV |
| ▸ | S56 | — | 0.028 | 7.944 eV |
| ▸ | S57 | — | 0.018 | 7.951 eV |
| ▸ | S58 | — | 0.042 | 7.996 eV |
| ▸ | S59 | — | 0.029 | 8.004 eV |
| ▸ | S60 | — | 0.056 | 8.052 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26489.03
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:41:24
Added 2026-09-10 19:29:21
Legacy ID None
System
Full Name 8-Nitrobenzo[e]pyrene
Short Name 1-nitrobenzo(e)pyrene
PubChem CID 114893
Formula C20H11NO2
Mass 297.3 u
Point Group C1
Orientation xy
Aliases
1-Nitrobenzo[e]pyrene
Benzo(e)pyrene, 1-nitro-
Benzo[e]pyrene, 1-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 |
|---|---|---|---|---|---|---|---|
| 1156 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix