2,8-Difluoroindeno[2,1-b]fluorene-10,12-dione (C20H8F2O2) - #1542

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 A2 0 -0.093 eV
LUMO+2 B1 0 -0.467 eV
LUMO+1 B1 0 -1.454 eV
LUMO ● A2 0 -2.120 eV
HOMO ● A2 2 -7.930 eV
HOMO-1 B1 2 -8.618 eV
HOMO-2 B2 2 -9.143 eV
HOMO-3 A1 2 -9.395 eV
HOMO-4 B1 2 -9.480 eV
HOMO-5 A2 2 -9.484 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30386.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:50:33

Legacy ID None

System

Full Name 2,8-Difluoroindeno[2,1-b]fluorene-10,12-dione

Short Name CID58518209

Formula C20H8F2O2

Mass 318.3 u

Point Group C2v

Orientation yz

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
1542 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM