7-(2,2-Difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (C39H17F3N2O8) - #2325

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 -0.620 eV
LUMO+2 A 0 -0.902 eV
LUMO+1 A 0 -1.044 eV
LUMO ● A 0 -2.849 eV
HOMO ● A 2 -7.525 eV
HOMO-1 A 2 -7.995 eV
HOMO-2 A 2 -8.400 eV
HOMO-3 A 2 -8.791 eV
HOMO-4 A 2 -9.090 eV
HOMO-5 A 2 -9.234 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -68217.71

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 16:17:57

Added 2026-09-15 10:54:20

Legacy ID None

System

Full Name 7-(2,2-Difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Short Name CID89252641

Formula C39H17F3N2O8

Mass 698.6 u

Point Group C1

Orientation xz

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
2325 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM