REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | -0.778 eV | ||
| LUMO+2 | A" | 0 | -1.025 eV | ||
| LUMO+1 | A" | 0 | -1.756 eV | ||
| LUMO ● | A" | 0 | -2.770 eV | ||
| HOMO ● | A" | 2 | -7.013 eV | ||
| HOMO-1 | A" | 2 | -8.488 eV | ||
| HOMO-2 | A" | 2 | -8.704 eV | ||
| HOMO-3 | A" | 2 | -8.906 eV | ||
| HOMO-4 | A' | 2 | -9.015 eV | ||
| HOMO-5 | A" | 2 | -9.048 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45165.95
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:32:36
Added 2026-09-15 07:51:46
Legacy ID None
System
Full Name 2-Nitroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
Short Name CID105263
PubChem CID 105263
Formula C34H15NO4
Mass 501.5 u
Point Group Cs
Orientation xy
Aliases
8-nitrononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(31),2,4,6(11),7,9,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
Violanthrone, nitro-
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 |
|---|---|---|---|---|---|---|---|
| 2130 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix