12-(Chloromethyl)benzo[a]pyrene (C21H13Cl) - #1103

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 0.770 eV
LUMO+2 A 0 0.385 eV
LUMO+1 A 0 -0.190 eV
LUMO ● A 0 -1.125 eV
HOMO ● A 2 -6.695 eV
HOMO-1 A 2 -7.731 eV
HOMO-2 A 2 -8.544 eV
HOMO-3 A 2 -8.747 eV
HOMO-4 A 2 -9.378 eV
HOMO-5 A 2 -9.766 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -34500.37

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 09:28:49

Legacy ID None

System

Full Name 12-(Chloromethyl)benzo[a]pyrene

Short Name 12-chloromethylbenzo(a)pyrene

Formula C21H13Cl

Mass 300.8 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
1103 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM