1,2-Dimethoxybenzo[a]pyrene (C22H16O2) - #1673

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 A 0 1.082 eV
LUMO+2 A 0 0.685 eV
LUMO+1 A 0 0.109 eV
LUMO ● A 0 -0.879 eV
HOMO ● A 2 -6.365 eV
HOMO-1 A 2 -7.303 eV
HOMO-2 A 2 -8.096 eV
HOMO-3 A 2 -8.534 eV
HOMO-4 A 2 -9.026 eV
HOMO-5 A 2 -9.338 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27156.30

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:21:45

Legacy ID None

System

Full Name 1,2-Dimethoxybenzo[a]pyrene

Short Name dimethoxybenzo(a)pyrene

Formula C22H16O2

Mass 312.4 u

Point Group C1

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
1673 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM