7,8-Dinitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6(11),7,9,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione (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 7,8-Dinitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6(11),7,9,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione

Short Name dinitroviolanthrene-5,10-dione

Formula C34H14N2O6

Mass 546.5 u

Point Group C1

Orientation xy

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
2365 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM