1,6-Dimethoxypyrene (C18H14O2) - #1188

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 Bg 0 1.746 eV
LUMO+2 Bg 0 1.086 eV
LUMO+1 Au 0 0.381 eV
LUMO ● Au 0 -0.360 eV
HOMO ● Bg 2 -6.169 eV
HOMO-1 Bg 2 -7.685 eV
HOMO-2 Au 2 -8.096 eV
HOMO-3 Au 2 -8.518 eV
HOMO-4 Au 2 -9.666 eV
HOMO-5 Bg 2 -10.067 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22976.26

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:35:57

Legacy ID None

System

Full Name 1,6-Dimethoxypyrene

Short Name 1,6-dimethoxypyrene

Formula C18H14O2

Mass 262.3 u

Point Group C2h

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
1188 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM