TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.273 | 3.447 eV |
| ▸ | S2 | — | 0.089 | 3.837 eV |
| ▸ | S3 | — | 0.109 | 3.981 eV |
| ▸ | S4 | — | 0.117 | 4.009 eV |
| ▸ | S5 | — | 0.109 | 4.123 eV |
| ▸ | S6 | — | 0.196 | 4.444 eV |
| ▸ | S7 | — | 0.008 | 4.645 eV |
| ▸ | S8 | — | 0.054 | 4.854 eV |
| ▸ | S9 | — | 0.048 | 4.946 eV |
| ▸ | S10 | — | 0.048 | 5.019 eV |
| ▸ | S11 | — | 0.425 | 5.115 eV |
| ▸ | S12 | — | 0.042 | 5.408 eV |
| ▸ | S13 | — | 0.052 | 5.557 eV |
| ▸ | S14 | — | 0.062 | 5.648 eV |
| ▸ | S15 | — | 0.420 | 5.752 eV |
| ▸ | S16 | — | 0.015 | 5.816 eV |
| ▸ | S17 | — | 0.256 | 5.982 eV |
| ▸ | S18 | — | 0.644 | 6.025 eV |
| ▸ | S19 | — | 0.000 | 6.099 eV |
| ▸ | S20 | — | 0.570 | 6.126 eV |
| ▸ | S21 | — | 0.219 | 6.241 eV |
| ▸ | S22 | — | 0.023 | 6.308 eV |
| ▸ | S23 | — | 0.004 | 6.360 eV |
| ▸ | S24 | — | 0.283 | 6.446 eV |
| ▸ | S25 | — | 0.010 | 6.513 eV |
| ▸ | S26 | — | 0.032 | 6.603 eV |
| ▸ | S27 | — | 0.134 | 6.662 eV |
| ▸ | S28 | — | 0.209 | 6.702 eV |
| ▸ | S29 | — | 0.006 | 6.765 eV |
| ▸ | S30 | — | 0.060 | 6.799 eV |
| ▸ | S31 | — | 0.180 | 6.843 eV |
| ▸ | S32 | — | 0.028 | 6.856 eV |
| ▸ | S33 | — | 0.170 | 6.908 eV |
| ▸ | S34 | — | 0.140 | 6.960 eV |
| ▸ | S35 | — | 0.000 | 7.033 eV |
| ▸ | S36 | — | 0.043 | 7.054 eV |
| ▸ | S37 | — | 0.146 | 7.135 eV |
| ▸ | S38 | — | 0.006 | 7.162 eV |
| ▸ | S39 | — | 0.012 | 7.186 eV |
| ▸ | S40 | — | 0.058 | 7.197 eV |
| ▸ | S41 | — | 0.457 | 7.254 eV |
| ▸ | S42 | — | 0.010 | 7.339 eV |
| ▸ | S43 | — | 0.205 | 7.380 eV |
| ▸ | S44 | — | 0.256 | 7.408 eV |
| ▸ | S45 | — | 0.011 | 7.426 eV |
| ▸ | S46 | — | 0.022 | 7.461 eV |
| ▸ | S47 | — | 0.085 | 7.461 eV |
| ▸ | S48 | — | 0.012 | 7.545 eV |
| ▸ | S49 | — | 0.226 | 7.590 eV |
| ▸ | S50 | — | 0.093 | 7.612 eV |
| ▸ | S51 | — | 0.004 | 7.620 eV |
| ▸ | S52 | — | 0.027 | 7.645 eV |
| ▸ | S53 | — | 0.026 | 7.684 eV |
| ▸ | S54 | — | 0.015 | 7.713 eV |
| ▸ | S55 | — | 0.076 | 7.731 eV |
| ▸ | S56 | — | 0.017 | 7.735 eV |
| ▸ | S57 | — | 0.031 | 7.779 eV |
| ▸ | S58 | — | 0.020 | 7.803 eV |
| ▸ | S59 | — | 0.017 | 7.831 eV |
| ▸ | S60 | — | 0.067 | 7.849 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28562.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:07:34
Added 2026-09-10 19:32:28
Legacy ID None
System
Full Name 10-Nitroindeno[1,2,3-cd]pyrene
Short Name 12-nitroindeno(1,2,3-cd)pyrene
PubChem CID 151999
Formula C22H11NO2
Mass 321.3 u
Point Group C1
Orientation xy
Aliases 6-nitrohexacyclo[16.3.1.0^{2,7}.0^{8,21}.0^{11,20}.0^{14,19}]docosa-1(22),2(7),3,5,8(21),9,11(20),12,14(19),15,17-undecaene
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 |
|---|---|---|---|---|---|---|---|
| 1171 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix