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-1,3,5,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-octadecaen-7-yne (C32H16N8) - #2359

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 -0.296 eV
LUMO+2 A' 0 -0.928 eV
LUMO+1 A" 0 -2.317 eV
LUMO ● A" 0 -2.402 eV
HOMO ● A" 2 -6.107 eV
HOMO-1 A" 2 -8.311 eV
HOMO-2 A" 2 -8.381 eV
HOMO-3 A" 2 -8.547 eV
HOMO-4 A" 2 -8.690 eV
HOMO-5 A" 2 -8.841 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -45346.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:36:12

Added 2026-09-15 11:28:03

Legacy ID None

System

Full Name 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-1,3,5,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-octadecaen-7-yne

Short Name dehydrophthalocyanine

Formula C32H16N8

Mass 512.5 u

Point Group Cs

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
2359 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM