3,15-Dichloro-8-(3,15-dichloro-20-fluoro-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)-22-fluoroheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene (C52H20Cl4F2) - #2266

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 -0.623 eV
LUMO+2 A 0 -0.725 eV
LUMO+1 A 0 -1.651 eV
LUMO ● A 0 -1.765 eV
HOMO ● A 2 -7.177 eV
HOMO-1 A 2 -7.290 eV
HOMO-2 A 2 -7.527 eV
HOMO-3 A 2 -7.591 eV
HOMO-4 A 2 -8.101 eV
HOMO-5 A 2 -8.217 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -109761.19

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 22:33:59

Added 2026-09-15 09:59:23

Legacy ID None

System

Full Name 3,15-Dichloro-8-(3,15-dichloro-20-fluoro-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)-22-fluoroheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene

Short Name CID163937697

Formula C52H20Cl4F2

Mass 824.5 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

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Atoms

Visibility

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Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2266 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM