17,30-Diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1,3(16),4,6(15),8,10,12,18,21,23,25,28,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone (C42H18N2O6) - #2313

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 B 0 -0.704 eV
LUMO+2 A 0 -1.838 eV
LUMO+1 B 0 -1.982 eV
LUMO ● A 0 -2.513 eV
HOMO ● A 2 -7.290 eV
HOMO-1 B 2 -7.731 eV
HOMO-2 B 2 -8.612 eV
HOMO-3 A 2 -8.680 eV
HOMO-4 B 2 -9.059 eV
HOMO-5 A 2 -9.062 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -59097.52

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 10:35:54

Added 2026-09-15 10:42:59

Legacy ID None

System

Full Name 17,30-Diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1,3(16),4,6(15),8,10,12,18,21,23,25,28,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone

Short Name CID62448

Formula C42H18N2O6

Mass 646.6 u

Point Group C2

Orientation yz

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
2313 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM