7,18-Bis(5-fluoro-2-pyridinyl)-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 (C34H14F2N4O4) - #2303

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 A1 0 -0.545 eV
LUMO+2 A1 0 -0.828 eV
LUMO+1 A2 0 -0.969 eV
LUMO ● B1 0 -2.776 eV
HOMO ● A2 2 -7.453 eV
HOMO-1 B1 2 -8.973 eV
HOMO-2 A2 2 -8.975 eV
HOMO-3 B2 2 -9.162 eV
HOMO-4 A1 2 -9.315 eV
HOMO-5 B1 2 -9.376 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -55057.32

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 02:37:15

Added 2026-09-15 10:31:09

Legacy ID None

System

Full Name 7,18-Bis(5-fluoro-2-pyridinyl)-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 CID58660863

Formula C34H14F2N4O4

Mass 580.5 u

Point Group C2v

Orientation yx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

Detector

Real Space

Spectrum

Broadening
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Intensity Scale
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2303 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM