30-Nitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione (C34H15NO4) - #2095

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

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 30-Nitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione

Short Name 16-nitroviolanthrone

Formula C34H15NO4

Mass 501.5 u

Point Group C1

Orientation xz

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
Density

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