8,9-Bis(4-fluorophenyl)fluoranthene (C28H16F2) - #1808

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 B 0 0.583 eV
LUMO+2 A 0 0.346 eV
LUMO+1 B 0 -0.010 eV
LUMO ● A 0 -1.132 eV
HOMO ● B 2 -7.355 eV
HOMO-1 A 2 -7.427 eV
HOMO-2 B 2 -8.375 eV
HOMO-3 A 2 -8.506 eV
HOMO-4 B 2 -8.517 eV
HOMO-5 B 2 -8.866 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -34717.76

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:06:18

Legacy ID None

System

Full Name 8,9-Bis(4-fluorophenyl)fluoranthene

Short Name 8,9-bis(4-fluorophenyl)fluoranthene

Formula C28H16F2

Mass 390.4 u

Point Group C2

Orientation zx

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
1808 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM