TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.698 eV |
| ▸ | S2 | A' | 0.039 | 3.783 eV |
| ▸ | S3 | A' | 0.255 | 3.845 eV |
| ▸ | S4 | A" | 0.000 | 4.406 eV |
| ▸ | S5 | A' | 0.011 | 4.482 eV |
| ▸ | S6 | A' | 0.002 | 4.629 eV |
| ▸ | S7 | A' | 0.032 | 4.734 eV |
| ▸ | S8 | A' | 0.637 | 4.993 eV |
| ▸ | S9 | A" | 0.000 | 5.068 eV |
| ▸ | S10 | A' | 0.435 | 5.073 eV |
| ▸ | S11 | A' | 0.121 | 5.141 eV |
| ▸ | S12 | A' | 0.145 | 5.323 eV |
| ▸ | S13 | A' | 0.095 | 5.366 eV |
| ▸ | S14 | A' | 0.060 | 5.510 eV |
| ▸ | S15 | A' | 0.061 | 5.733 eV |
| ▸ | S16 | A' | 0.107 | 5.778 eV |
| ▸ | S17 | A" | 0.000 | 5.820 eV |
| ▸ | S18 | A' | 0.049 | 5.999 eV |
| ▸ | S19 | A" | 0.000 | 6.142 eV |
| ▸ | S20 | A' | 0.003 | 6.189 eV |
| ▸ | S21 | A" | 0.000 | 6.286 eV |
| ▸ | S22 | A' | 0.067 | 6.302 eV |
| ▸ | S23 | A' | 0.067 | 6.314 eV |
| ▸ | S24 | A' | 0.290 | 6.421 eV |
| ▸ | S25 | A" | 0.004 | 6.455 eV |
| ▸ | S26 | A" | 0.000 | 6.631 eV |
| ▸ | S27 | A' | 0.497 | 6.637 eV |
| ▸ | S28 | A' | 0.103 | 6.680 eV |
| ▸ | S29 | A' | 0.138 | 6.722 eV |
| ▸ | S30 | A' | 0.008 | 6.827 eV |
| ▸ | S31 | A" | 0.011 | 6.899 eV |
| ▸ | S32 | A' | 1.292 | 6.960 eV |
| ▸ | S33 | A" | 0.000 | 7.007 eV |
| ▸ | S34 | A' | 0.103 | 7.080 eV |
| ▸ | S35 | A" | 0.000 | 7.129 eV |
| ▸ | S36 | A' | 0.227 | 7.158 eV |
| ▸ | S37 | A" | 0.000 | 7.182 eV |
| ▸ | S38 | A' | 0.127 | 7.208 eV |
| ▸ | S39 | A" | 0.000 | 7.229 eV |
| ▸ | S40 | A' | 0.293 | 7.229 eV |
| ▸ | S41 | A' | 0.044 | 7.266 eV |
| ▸ | S42 | A' | 0.235 | 7.366 eV |
| ▸ | S43 | A" | 0.000 | 7.413 eV |
| ▸ | S44 | A' | 0.039 | 7.437 eV |
| ▸ | S45 | A' | 0.708 | 7.458 eV |
| ▸ | S46 | A" | 0.002 | 7.486 eV |
| ▸ | S47 | A" | 0.000 | 7.497 eV |
| ▸ | S48 | A' | 1.226 | 7.500 eV |
| ▸ | S49 | A" | 0.009 | 7.509 eV |
| ▸ | S50 | A" | 0.020 | 7.564 eV |
| ▸ | S51 | A" | 0.000 | 7.624 eV |
| ▸ | S52 | A" | 0.004 | 7.668 eV |
| ▸ | S53 | A' | 0.045 | 7.681 eV |
| ▸ | S54 | A" | 0.003 | 7.701 eV |
| ▸ | S55 | A" | 0.009 | 7.741 eV |
| ▸ | S56 | A' | 0.000 | 7.761 eV |
| ▸ | S57 | A' | 0.092 | 7.774 eV |
| ▸ | S58 | A" | 0.003 | 7.815 eV |
| ▸ | S59 | A' | 0.134 | 7.818 eV |
| ▸ | S60 | A" | 0.002 | 7.852 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28563.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:45:43
Added 2026-09-10 20:38:22
Legacy ID None
System
Full Name 7-Nitrobenzo[ghi]perylene
Short Name CID149916
PubChem CID 149916
Formula C22H11NO2
Mass 321.3 u
Point Group Cs
Orientation xy
Aliases
Benzo(ghi)perylene, 7-nitro-
Benzo[ghi]perylene, 7-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 |
|---|---|---|---|---|---|---|---|
| 1498 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix