7,8-Difluoro-19,21-dioxahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene (C23H12F2O2) - #1871

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 B1 0 1.056 eV
LUMO+2 A2 0 0.315 eV
LUMO+1 B1 0 -0.056 eV
LUMO ● B1 0 -1.651 eV
HOMO ● A2 2 -6.109 eV
HOMO-1 B1 2 -7.552 eV
HOMO-2 A2 2 -7.630 eV
HOMO-3 B1 2 -8.718 eV
HOMO-4 A2 2 -8.935 eV
HOMO-5 A2 2 -9.905 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33562.00

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:38:44

Legacy ID None

System

Full Name 7,8-Difluoro-19,21-dioxahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene

Short Name CID140097857

Formula C23H12F2O2

Mass 358.3 u

Point Group C2v

Orientation zy

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
1871 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM