6,15,25,33-Tetrafluoro-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 (C32H14F4N8) - #2159

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 -0.313 eV
LUMO+2 A" 0 -0.429 eV
LUMO+1 A" 0 -2.532 eV
LUMO ● A" 0 -2.586 eV
HOMO ● A" 2 -6.263 eV
HOMO-1 A" 2 -8.409 eV
HOMO-2 A" 2 -8.446 eV
HOMO-3 A" 2 -8.622 eV
HOMO-4 A" 2 -8.928 eV
HOMO-5 A" 2 -9.010 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -56187.35

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 02:47:27

Added 2026-09-15 08:19:55

Legacy ID None

System

Full Name 6,15,25,33-Tetrafluoro-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 CID136423909

Formula C32H14F4N8

Mass 586.5 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
2159 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM