4-Fluorohexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2(7),3,5,8,10,12(24),13,15,17,19,21-dodecaene (C24H13F) - #1482

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 0.567 eV
LUMO+2 A 0 0.225 eV
LUMO+1 A 0 -0.373 eV
LUMO ● A 0 -1.058 eV
HOMO ● A 2 -6.721 eV
HOMO-1 A 2 -7.389 eV
HOMO-2 A 2 -8.285 eV
HOMO-3 A 2 -8.556 eV
HOMO-4 A 2 -8.826 eV
HOMO-5 A 2 -9.520 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27804.67

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:34:00

Legacy ID None

System

Full Name 4-Fluorohexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2(7),3,5,8,10,12(24),13,15,17,19,21-dodecaene

Short Name CID134982088

Formula C24H13F

Mass 320.4 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
1482 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM