Dinitroviolanthrene-5,10-dione (C34H14N2O6) - #2365

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 -1.101 eV
LUMO+2 A 0 -1.426 eV
LUMO+1 A 0 -1.979 eV
LUMO ● A 0 -2.914 eV
HOMO ● A 2 -7.157 eV
HOMO-1 A 2 -8.588 eV
HOMO-2 A 2 -8.936 eV
HOMO-3 A 2 -8.982 eV
HOMO-4 A 2 -9.098 eV
HOMO-5 A 2 -9.136 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50730.78

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 23:30:10

Added 2026-09-15 11:33:19

Legacy ID None

System

Full Name Dinitroviolanthrene-5,10-dione

Short Name dinitroviolanthrene-5,10-dione

PubChem CID 57376709

Formula C34H14N2O6

Mass 546.5 u

Point Group C1

Orientation xy

Aliases 7,8-dinitrononacyclo[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

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Atoms

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Orbital

Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2365 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM