3,4,17,18-Tetrafluorohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene (C26H12F4) - #1820

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A 0 0.052 eV
LUMO+2 A 0 -0.207 eV
LUMO+1 A 0 -0.479 eV
LUMO ● A 0 -1.035 eV
HOMO ● A 2 -7.184 eV
HOMO-1 A 2 -7.698 eV
HOMO-2 A 2 -8.031 eV
HOMO-3 A 2 -8.739 eV
HOMO-4 A 2 -9.013 eV
HOMO-5 A 2 -9.443 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -38013.57

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:12:42

Legacy ID None

System

Full Name 3,4,17,18-Tetrafluorohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene

Short Name CID102474867

Formula C26H12F4

Mass 400.4 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

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1820 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM