6,15,24,33-Tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (C32H14Cl4N8) - #2149

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 Au 0 -0.417 eV
LUMO+2 Au 0 -0.570 eV
LUMO+1 Bg 0 -2.629 eV
LUMO ● Bg 0 -2.675 eV
HOMO ● Au 2 -6.330 eV
HOMO-1 Bg 2 -8.387 eV
HOMO-2 Au 2 -8.389 eV
HOMO-3 Au 2 -8.608 eV
HOMO-4 Bg 2 -8.787 eV
HOMO-5 Bg 2 -9.030 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -95411.63

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 09:37:49

Added 2026-09-15 08:10:27

Legacy ID None

System

Full Name 6,15,24,33-Tetrachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

Short Name CID135447535

Formula C32H14Cl4N8

Mass 652.3 u

Point Group C2h

Orientation yx

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
2149 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM