TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.381 | 3.745 eV |
| ▸ | S2 | — | 0.013 | 3.971 eV |
| ▸ | S3 | — | 0.078 | 4.124 eV |
| ▸ | S4 | — | 0.008 | 4.588 eV |
| ▸ | S5 | — | 0.026 | 4.778 eV |
| ▸ | S6 | — | 0.014 | 4.867 eV |
| ▸ | S7 | — | 0.277 | 5.094 eV |
| ▸ | S8 | — | 0.012 | 5.100 eV |
| ▸ | S9 | — | 0.005 | 5.619 eV |
| ▸ | S10 | — | 0.255 | 5.731 eV |
| ▸ | S11 | — | 0.017 | 5.892 eV |
| ▸ | S12 | — | 0.758 | 6.002 eV |
| ▸ | S13 | — | 0.344 | 6.176 eV |
| ▸ | S14 | — | 0.106 | 6.259 eV |
| ▸ | S15 | — | 0.018 | 6.298 eV |
| ▸ | S16 | — | 0.090 | 6.486 eV |
| ▸ | S17 | — | 0.002 | 6.624 eV |
| ▸ | S18 | — | 0.109 | 6.687 eV |
| ▸ | S19 | — | 0.026 | 6.720 eV |
| ▸ | S20 | — | 0.041 | 6.748 eV |
| ▸ | S21 | — | 0.073 | 6.850 eV |
| ▸ | S22 | — | 0.433 | 6.993 eV |
| ▸ | S23 | — | 0.001 | 7.092 eV |
| ▸ | S24 | — | 0.009 | 7.162 eV |
| ▸ | S25 | — | 0.065 | 7.199 eV |
| ▸ | S26 | — | 0.009 | 7.217 eV |
| ▸ | S27 | — | 0.260 | 7.337 eV |
| ▸ | S28 | — | 0.025 | 7.369 eV |
| ▸ | S29 | — | 0.744 | 7.388 eV |
| ▸ | S30 | — | 0.019 | 7.542 eV |
| ▸ | S31 | — | 0.028 | 7.551 eV |
| ▸ | S32 | — | 0.018 | 7.597 eV |
| ▸ | S33 | — | 0.026 | 7.610 eV |
| ▸ | S34 | — | 0.027 | 7.662 eV |
| ▸ | S35 | — | 0.000 | 7.707 eV |
| ▸ | S36 | — | 0.008 | 7.736 eV |
| ▸ | S37 | — | 0.237 | 7.767 eV |
| ▸ | S38 | — | 0.029 | 7.807 eV |
| ▸ | S39 | — | 0.602 | 7.885 eV |
| ▸ | S40 | — | 0.005 | 7.935 eV |
| ▸ | S41 | — | 0.307 | 7.949 eV |
| ▸ | S42 | — | 0.017 | 7.984 eV |
| ▸ | S43 | — | 0.027 | 7.995 eV |
| ▸ | S44 | — | 0.047 | 8.013 eV |
| ▸ | S45 | — | 0.098 | 8.034 eV |
| ▸ | S46 | — | 0.077 | 8.092 eV |
| ▸ | S47 | — | 0.116 | 8.126 eV |
| ▸ | S48 | — | 0.064 | 8.159 eV |
| ▸ | S49 | — | 0.039 | 8.266 eV |
| ▸ | S50 | — | 0.022 | 8.276 eV |
| ▸ | S51 | — | 0.003 | 8.311 eV |
| ▸ | S52 | — | 0.051 | 8.368 eV |
| ▸ | S53 | — | 0.013 | 8.390 eV |
| ▸ | S54 | — | 0.015 | 8.451 eV |
| ▸ | S55 | — | 0.028 | 8.489 eV |
| ▸ | S56 | — | 0.003 | 8.507 eV |
| ▸ | S57 | — | 0.002 | 8.522 eV |
| ▸ | S58 | — | 0.014 | 8.551 eV |
| ▸ | S59 | — | 0.001 | 8.642 eV |
| ▸ | S60 | — | 0.003 | 8.663 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22308.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:56:20
Added 2026-09-10 19:30:20
Legacy ID None
System
Full Name 1-Nitropyrene
Short Name 1-nitropyrene
PubChem CID 21694
Formula C16H9NO2
Mass 247.3 u
Point Group C1
Orientation xy
Aliases
1-Nitro-pyrene
3-Nitropyrene
NITROPYRENE
Nitropyrene, 1-
Pyrene, 1-nitro-
Pyrene, 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 |
|---|---|---|---|---|---|---|---|
| 1161 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix