29,33-Dinitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione (C34H14N2O6) - #2286

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 -1.090 eV
LUMO+2 A' 0 -1.382 eV
LUMO+1 A" 0 -1.711 eV
LUMO ● A' 0 -3.024 eV
HOMO ● A" 2 -7.400 eV
HOMO-1 A' 2 -8.775 eV
HOMO-2 A" 2 -8.840 eV
HOMO-3 A" 2 -9.111 eV
HOMO-4 A' 2 -9.112 eV
HOMO-5 A" 2 -9.266 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50730.76

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 22:36:28

Added 2026-09-15 10:18:34

Legacy ID None

System

Full Name 29,33-Dinitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione

Short Name CID49852

Formula C34H14N2O6

Mass 546.5 u

Point Group Cs

Orientation zx

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
2286 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM