2,3,5,6-Tetrafluorocyclohexa-2,5-diene-1,4-dione (C6F4O2) - #1679

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO ● B3g 0 -3.220 eV
HOMO ● B2g 2 -10.009 eV
HOMO-1 B1u 2 -10.647 eV
HOMO-2 B1g 2 -10.744 eV
HOMO-3 B3u 2 -10.749 eV
HOMO-4 Ag 2 -14.003 eV
HOMO-5 B3u 2 -14.076 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -21170.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:23:12

Legacy ID None

System

Full Name 2,3,5,6-Tetrafluorocyclohexa-2,5-diene-1,4-dione

Short Name fluoranil

Formula C6F4O2

Mass 180.1 u

Point Group D2h

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
1679 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM