5,6,7,8,14,15-Hexafluoro-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),20,22,24,26,28,30(37),31,33,35-nonadecaene (C32H12F6N8) - #2157

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 -0.299 eV
LUMO+2 A" 0 -0.523 eV
LUMO+1 A" 0 -2.611 eV
LUMO ● A" 0 -2.623 eV
HOMO ● A" 2 -6.324 eV
HOMO-1 A" 2 -8.543 eV
HOMO-2 A" 2 -8.561 eV
HOMO-3 A" 2 -8.737 eV
HOMO-4 A" 2 -8.846 eV
HOMO-5 A" 2 -8.930 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -61588.43

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 06:51:16

Added 2026-09-15 08:17:50

Legacy ID None

System

Full Name 5,6,7,8,14,15-Hexafluoro-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),20,22,24,26,28,30(37),31,33,35-nonadecaene

Short Name CID135833479

Formula C32H12F6N8

Mass 622.5 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
2157 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM