TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.162 | 3.838 eV |
| ▸ | S2 | — | 0.024 | 3.983 eV |
| ▸ | S3 | — | 0.025 | 4.116 eV |
| ▸ | S4 | — | 0.040 | 4.465 eV |
| ▸ | S5 | — | 0.095 | 4.652 eV |
| ▸ | S6 | — | 0.120 | 4.671 eV |
| ▸ | S7 | — | 0.092 | 4.833 eV |
| ▸ | S8 | — | 0.112 | 5.074 eV |
| ▸ | S9 | — | 0.111 | 5.182 eV |
| ▸ | S10 | — | 0.086 | 5.280 eV |
| ▸ | S11 | — | 0.207 | 5.396 eV |
| ▸ | S12 | — | 0.412 | 5.560 eV |
| ▸ | S13 | — | 0.480 | 5.589 eV |
| ▸ | S14 | — | 0.037 | 5.841 eV |
| ▸ | S15 | — | 0.088 | 5.969 eV |
| ▸ | S16 | — | 0.259 | 6.021 eV |
| ▸ | S17 | — | 0.289 | 6.153 eV |
| ▸ | S18 | — | 0.128 | 6.344 eV |
| ▸ | S19 | — | 0.024 | 6.498 eV |
| ▸ | S20 | — | 0.185 | 6.530 eV |
| ▸ | S21 | — | 0.280 | 6.577 eV |
| ▸ | S22 | — | 0.001 | 6.600 eV |
| ▸ | S23 | — | 0.207 | 6.671 eV |
| ▸ | S24 | — | 0.133 | 6.689 eV |
| ▸ | S25 | — | 0.067 | 6.790 eV |
| ▸ | S26 | — | 0.028 | 6.834 eV |
| ▸ | S27 | — | 0.138 | 6.867 eV |
| ▸ | S28 | — | 0.052 | 6.989 eV |
| ▸ | S29 | — | 0.515 | 7.091 eV |
| ▸ | S30 | — | 0.130 | 7.164 eV |
| ▸ | S31 | — | 0.026 | 7.191 eV |
| ▸ | S32 | — | 0.043 | 7.202 eV |
| ▸ | S33 | — | 0.004 | 7.234 eV |
| ▸ | S34 | — | 0.007 | 7.261 eV |
| ▸ | S35 | — | 0.247 | 7.289 eV |
| ▸ | S36 | — | 0.278 | 7.328 eV |
| ▸ | S37 | — | 0.001 | 7.355 eV |
| ▸ | S38 | — | 0.012 | 7.363 eV |
| ▸ | S39 | — | 0.025 | 7.402 eV |
| ▸ | S40 | — | 0.106 | 7.453 eV |
| ▸ | S41 | — | 0.094 | 7.461 eV |
| ▸ | S42 | — | 0.131 | 7.530 eV |
| ▸ | S43 | — | 0.006 | 7.573 eV |
| ▸ | S44 | — | 0.159 | 7.619 eV |
| ▸ | S45 | — | 0.013 | 7.629 eV |
| ▸ | S46 | — | 0.005 | 7.630 eV |
| ▸ | S47 | — | 0.060 | 7.684 eV |
| ▸ | S48 | — | 0.227 | 7.709 eV |
| ▸ | S49 | — | 0.010 | 7.791 eV |
| ▸ | S50 | — | 0.029 | 7.811 eV |
| ▸ | S51 | — | 0.065 | 7.829 eV |
| ▸ | S52 | — | 0.045 | 7.917 eV |
| ▸ | S53 | — | 0.006 | 7.924 eV |
| ▸ | S54 | — | 0.148 | 7.934 eV |
| ▸ | S55 | — | 0.013 | 7.948 eV |
| ▸ | S56 | — | 0.004 | 7.965 eV |
| ▸ | S57 | — | 0.013 | 7.988 eV |
| ▸ | S58 | — | 0.028 | 8.036 eV |
| ▸ | S59 | — | 0.047 | 8.077 eV |
| ▸ | S60 | — | 0.059 | 8.083 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26489.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:58:50
Added 2026-09-10 20:05:01
Legacy ID None
System
Full Name 4-Nitrobenzo[e]pyrene
Short Name 4-nitrobenzo(e)pyrene
PubChem CID 154456
Formula C20H11NO2
Mass 297.3 u
Point Group C1
Orientation xy
Aliases
Benzo(e)pyrene, 4-nitro-
Benzo[e]pyrene, 4-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 |
|---|---|---|---|---|---|---|---|
| 1352 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix