11-(4-Fluorophenyl)-7,18-dimethyl-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 (C32H17FN2O4) - #2299

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 -0.473 eV
LUMO+2 A 0 -0.751 eV
LUMO+1 A 0 -0.976 eV
LUMO ● A 0 -2.707 eV
HOMO ● A 2 -7.352 eV
HOMO-1 A 2 -8.582 eV
HOMO-2 A 2 -9.079 eV
HOMO-3 A 2 -9.224 eV
HOMO-4 A 2 -9.268 eV
HOMO-5 A 2 -9.339 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -47336.05

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:32:20

Added 2026-09-15 10:27:41

Legacy ID None

System

Full Name 11-(4-Fluorophenyl)-7,18-dimethyl-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 CID58490146

Formula C32H17FN2O4

Mass 512.5 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Atoms

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Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2299 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM