6-Fluoro-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (C32H17FN8) - #2156

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 -0.075 eV
LUMO+2 A" 0 -0.229 eV
LUMO+1 A" 0 -2.313 eV
LUMO ● A" 0 -2.359 eV
HOMO ● A" 2 -6.031 eV
HOMO-1 A" 2 -8.271 eV
HOMO-2 A" 2 -8.351 eV
HOMO-3 A" 2 -8.510 eV
HOMO-4 A" 2 -8.672 eV
HOMO-5 A" 2 -8.775 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -48083.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 20:51:47

Added 2026-09-15 08:16:58

Legacy ID None

System

Full Name 6-Fluoro-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

Short Name CID135788327

Formula C32H17FN8

Mass 532.5 u

Point Group Cs

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
2156 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM