2,7-Difluorotriphenylene (C18H10F2) - #1267

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 1.486 eV
LUMO+2 B1 0 -0.102 eV
LUMO+1 B1 0 -0.308 eV
LUMO ● A2 0 -0.451 eV
HOMO ● A2 2 -7.530 eV
HOMO-1 B1 2 -7.807 eV
HOMO-2 A2 2 -8.395 eV
HOMO-3 B1 2 -9.525 eV
HOMO-4 A2 2 -9.725 eV
HOMO-5 B1 2 -10.002 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -24251.39

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:50:05

Legacy ID None

System

Full Name 2,7-Difluorotriphenylene

Short Name 2,7-difluorotriphenylene

Formula C18H10F2

Mass 264.3 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
1267 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM