6,15-Difluoro-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 (C32H16F2N8) - #2155

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 -0.127 eV
LUMO+2 A" 0 -0.300 eV
LUMO+1 A" 0 -2.386 eV
LUMO ● A" 0 -2.434 eV
HOMO ● A" 2 -6.110 eV
HOMO-1 A" 2 -8.305 eV
HOMO-2 A" 2 -8.382 eV
HOMO-3 A" 2 -8.540 eV
HOMO-4 A" 2 -8.785 eV
HOMO-5 A" 2 -8.840 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50785.09

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 23:32:00

Added 2026-09-15 08:16:07

Legacy ID None

System

Full Name 6,15-Difluoro-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 CID135788326

Formula C32H16F2N8

Mass 550.5 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
2155 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM