1-(Chloromethyl)pyrene (C17H11Cl) - #1112

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 1.075 eV
LUMO+2 A 0 0.693 eV
LUMO+1 A 0 0.018 eV
LUMO ● A 0 -0.937 eV
HOMO ● A 2 -6.947 eV
HOMO-1 A 2 -7.924 eV
HOMO-2 A 2 -8.783 eV
HOMO-3 A 2 -9.203 eV
HOMO-4 A 2 -9.779 eV
HOMO-5 A 2 -9.841 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30319.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:20:34

Legacy ID None

System

Full Name 1-(Chloromethyl)pyrene

Short Name 1-(chloromethyl)pyrene

Formula C17H11Cl

Mass 250.7 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
1112 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM