16-Nitroviolanthrene-5,10-dione (C34H15NO4) - #2095

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 -0.801 eV
LUMO+2 A 0 -1.196 eV
LUMO+1 A 0 -1.246 eV
LUMO ● A 0 -2.761 eV
HOMO ● A 2 -7.105 eV
HOMO-1 A 2 -8.452 eV
HOMO-2 A 2 -8.600 eV
HOMO-3 A 2 -8.886 eV
HOMO-4 A 2 -9.007 eV
HOMO-5 A 2 -9.019 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -45165.58

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:36:24

Added 2026-09-15 07:21:58

Legacy ID None

System

Full Name 16-Nitroviolanthrene-5,10-dione

Short Name 16-nitroviolanthrone

PubChem CID 67187

Formula C34H15NO4

Mass 501.5 u

Point Group C1

Orientation xz

Aliases 16-nitroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
30-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(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, 16-nitro-
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16-nitro-
Indanthrene Black BBN
NITHRON
NITROANTHRA(9,1,2-CDE)BENZO(RST)PENTAPHENE-5,10-DIONE, 16-

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2095 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM