TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.149 | 3.042 eV |
| ▸ | S2 | A' | 0.284 | 3.776 eV |
| ▸ | S3 | A' | 0.082 | 3.807 eV |
| ▸ | S4 | A" | 0.000 | 3.952 eV |
| ▸ | S5 | A" | 0.000 | 4.445 eV |
| ▸ | S6 | A' | 0.137 | 4.653 eV |
| ▸ | S7 | A' | 0.313 | 4.901 eV |
| ▸ | S8 | A' | 0.060 | 5.017 eV |
| ▸ | S9 | A' | 0.098 | 5.074 eV |
| ▸ | S10 | A' | 0.032 | 5.168 eV |
| ▸ | S11 | A' | 0.062 | 5.369 eV |
| ▸ | S12 | A' | 0.204 | 5.708 eV |
| ▸ | S13 | A" | 0.000 | 5.750 eV |
| ▸ | S14 | A' | 0.016 | 5.877 eV |
| ▸ | S15 | A" | 0.000 | 5.921 eV |
| ▸ | S16 | A' | 0.037 | 5.941 eV |
| ▸ | S17 | A' | 0.132 | 5.966 eV |
| ▸ | S18 | A" | 0.000 | 6.096 eV |
| ▸ | S19 | A' | 0.127 | 6.151 eV |
| ▸ | S20 | A' | 0.520 | 6.191 eV |
| ▸ | S21 | A' | 0.053 | 6.348 eV |
| ▸ | S22 | A" | 0.000 | 6.460 eV |
| ▸ | S23 | A' | 0.259 | 6.503 eV |
| ▸ | S24 | A' | 0.140 | 6.575 eV |
| ▸ | S25 | A' | 0.002 | 6.672 eV |
| ▸ | S26 | A" | 0.000 | 6.881 eV |
| ▸ | S27 | A' | 1.113 | 6.892 eV |
| ▸ | S28 | A' | 0.040 | 7.129 eV |
| ▸ | S29 | A' | 0.615 | 7.193 eV |
| ▸ | S30 | A" | 0.000 | 7.194 eV |
| ▸ | S31 | A" | 0.000 | 7.222 eV |
| ▸ | S32 | A" | 0.000 | 7.366 eV |
| ▸ | S33 | A' | 0.128 | 7.374 eV |
| ▸ | S34 | A" | 0.001 | 7.497 eV |
| ▸ | S35 | A' | 0.510 | 7.503 eV |
| ▸ | S36 | A" | 0.001 | 7.525 eV |
| ▸ | S37 | A' | 0.407 | 7.620 eV |
| ▸ | S38 | A' | 0.058 | 7.639 eV |
| ▸ | S39 | A" | 0.000 | 7.719 eV |
| ▸ | S40 | A' | 0.144 | 7.729 eV |
| ▸ | S41 | A" | 0.000 | 7.738 eV |
| ▸ | S42 | A" | 0.000 | 7.748 eV |
| ▸ | S43 | A" | 0.000 | 7.823 eV |
| ▸ | S44 | A" | 0.000 | 7.868 eV |
| ▸ | S45 | A' | 0.063 | 7.869 eV |
| ▸ | S46 | A' | 0.576 | 7.933 eV |
| ▸ | S47 | A" | 0.003 | 7.957 eV |
| ▸ | S48 | A" | 0.001 | 7.961 eV |
| ▸ | S49 | A' | 0.086 | 7.974 eV |
| ▸ | S50 | A" | 0.000 | 8.001 eV |
| ▸ | S51 | A" | 0.002 | 8.067 eV |
| ▸ | S52 | A' | 0.064 | 8.072 eV |
| ▸ | S53 | A" | 0.005 | 8.149 eV |
| ▸ | S54 | A' | 0.001 | 8.190 eV |
| ▸ | S55 | A" | 0.000 | 8.196 eV |
| ▸ | S56 | A" | 0.000 | 8.209 eV |
| ▸ | S57 | A" | 0.002 | 8.248 eV |
| ▸ | S58 | A' | 0.015 | 8.253 eV |
| ▸ | S59 | A" | 0.001 | 8.300 eV |
| ▸ | S60 | A" | 0.000 | 8.314 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24382.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:03:48
Added 2026-09-10 20:38:08
Legacy ID None
System
Full Name 4-Nitrocyclopenta[cd]pyrene
Short Name CID149183
PubChem CID 149183
Formula C18H9NO2
Mass 271.3 u
Point Group Cs
Orientation xy
Aliases
2-nitropentacyclo[12.3.1.0^{4,17}.0^{7,16}.0^{10,15}]octadeca-1(18),2,4(17),5,7(16),8,10(15),11,13-nonaene
Cyclopenta(cd)pyrene, 4-nitro-
Cyclopenta[cd]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 |
|---|---|---|---|---|---|---|---|
| 1497 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix