TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.498 | 3.468 eV |
| ▸ | S2 | — | 0.054 | 3.741 eV |
| ▸ | S3 | — | 0.037 | 4.026 eV |
| ▸ | S4 | — | 0.114 | 4.349 eV |
| ▸ | S5 | — | 0.005 | 4.576 eV |
| ▸ | S6 | — | 0.002 | 4.751 eV |
| ▸ | S7 | — | 0.224 | 4.823 eV |
| ▸ | S8 | — | 0.019 | 4.902 eV |
| ▸ | S9 | — | 0.004 | 5.048 eV |
| ▸ | S10 | — | 0.166 | 5.282 eV |
| ▸ | S11 | — | 0.879 | 5.363 eV |
| ▸ | S12 | — | 0.544 | 5.430 eV |
| ▸ | S13 | — | 0.096 | 5.655 eV |
| ▸ | S14 | — | 0.339 | 5.842 eV |
| ▸ | S15 | — | 0.126 | 5.943 eV |
| ▸ | S16 | — | 0.301 | 6.114 eV |
| ▸ | S17 | — | 0.159 | 6.171 eV |
| ▸ | S18 | — | 0.083 | 6.254 eV |
| ▸ | S19 | — | 0.061 | 6.297 eV |
| ▸ | S20 | — | 0.085 | 6.456 eV |
| ▸ | S21 | — | 0.011 | 6.503 eV |
| ▸ | S22 | — | 0.065 | 6.536 eV |
| ▸ | S23 | — | 0.067 | 6.607 eV |
| ▸ | S24 | — | 0.048 | 6.685 eV |
| ▸ | S25 | — | 0.021 | 6.772 eV |
| ▸ | S26 | — | 0.396 | 6.833 eV |
| ▸ | S27 | — | 0.117 | 6.877 eV |
| ▸ | S28 | — | 0.004 | 6.923 eV |
| ▸ | S29 | — | 0.002 | 6.947 eV |
| ▸ | S30 | — | 0.002 | 6.978 eV |
| ▸ | S31 | — | 0.002 | 6.987 eV |
| ▸ | S32 | — | 0.008 | 7.019 eV |
| ▸ | S33 | — | 0.029 | 7.054 eV |
| ▸ | S34 | — | 0.114 | 7.125 eV |
| ▸ | S35 | — | 0.061 | 7.186 eV |
| ▸ | S36 | — | 0.053 | 7.222 eV |
| ▸ | S37 | — | 0.206 | 7.234 eV |
| ▸ | S38 | — | 0.010 | 7.386 eV |
| ▸ | S39 | — | 0.318 | 7.429 eV |
| ▸ | S40 | — | 0.186 | 7.440 eV |
| ▸ | S41 | — | 0.014 | 7.479 eV |
| ▸ | S42 | — | 0.161 | 7.512 eV |
| ▸ | S43 | — | 0.032 | 7.553 eV |
| ▸ | S44 | — | 0.034 | 7.580 eV |
| ▸ | S45 | — | 0.013 | 7.621 eV |
| ▸ | S46 | — | 0.030 | 7.691 eV |
| ▸ | S47 | — | 0.126 | 7.697 eV |
| ▸ | S48 | — | 0.009 | 7.733 eV |
| ▸ | S49 | — | 0.074 | 7.751 eV |
| ▸ | S50 | — | 0.028 | 7.783 eV |
| ▸ | S51 | — | 0.003 | 7.809 eV |
| ▸ | S52 | — | 0.058 | 7.865 eV |
| ▸ | S53 | — | 0.013 | 7.902 eV |
| ▸ | S54 | — | 0.027 | 7.905 eV |
| ▸ | S55 | — | 0.070 | 7.927 eV |
| ▸ | S56 | — | 0.005 | 7.991 eV |
| ▸ | S57 | — | 0.043 | 8.002 eV |
| ▸ | S58 | — | 0.150 | 8.027 eV |
| ▸ | S59 | — | 0.053 | 8.043 eV |
| ▸ | S60 | — | 0.097 | 8.052 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26489.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:45:40
Added 2026-09-10 19:58:35
Legacy ID None
System
Full Name 3-Nitrobenzo[a]pyrene
Short Name 3-nitrobenzo(a)pyrene
PubChem CID 50961
Formula C20H11NO2
Mass 297.3 u
Point Group C1
Orientation xy
Aliases
3-Nitrobenz[a]pyrene
3-nitrobenzo[pqr]tetraphene
BENZO(a)PYRENE, 3-NITRO-
NITROBENZO(A)PYRENE, 3-
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 |
|---|---|---|---|---|---|---|---|
| 1316 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix