5,6,7,8-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (C32H14F4N8) - #2151

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 B2 0 -0.202 eV
LUMO+2 A2 0 -0.397 eV
LUMO+1 B2 0 -2.469 eV
LUMO ● A2 0 -2.523 eV
HOMO ● A2 2 -6.215 eV
HOMO-1 B2 2 -8.437 eV
HOMO-2 A2 2 -8.467 eV
HOMO-3 B2 2 -8.661 eV
HOMO-4 B2 2 -8.775 eV
HOMO-5 A2 2 -8.786 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -56186.47

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 02:45:23

Added 2026-09-15 08:12:20

Legacy ID None

System

Full Name 5,6,7,8-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

Short Name CID135704015

Formula C32H14F4N8

Mass 586.5 u

Point Group C2v

Orientation zx

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
2151 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM