REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A2 | 0 | -0.123 eV | ||
| LUMO+2 | B2 | 0 | -0.176 eV | ||
| LUMO+1 | B2 | 0 | -0.222 eV | ||
| LUMO ● | A2 | 0 | -2.117 eV | ||
| HOMO ● | A2 | 2 | -7.008 eV | ||
| HOMO-1 | B2 | 2 | -8.759 eV | ||
| HOMO-2 | B2 | 2 | -8.938 eV | ||
| HOMO-3 | A2 | 2 | -9.035 eV | ||
| HOMO-4 | B2 | 2 | -9.131 eV | ||
| HOMO-5 | B1 | 2 | -9.165 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28566.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:29:03
Added 2026-09-10 20:30:15
Legacy ID None
System
Full Name Perylene-3,4-dicarboximide
Short Name CID11759047
PubChem CID 11759047
Formula C22H11NO2
Mass 321.3 u
Point Group C2v
Orientation zx
Aliases
16-azahexacyclo[12.6.2.1^{2,6}.0^{11,21}.0^{18,22}.0^{10,23}]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
1H-Benzo[5,10]anthra[2,1,9-def]isoquinoline-1,3(2H)-dione
1H-Perylo[3,4-cd]pyridine-1,3(2H)-dione
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1467 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix