Benzo[k]fluoranthene (C20H12) - #1451

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A2 0 1.254 eV
LUMO+2 B2 0 0.653 eV
LUMO+1 B2 0 -0.361 eV
LUMO ● A2 0 -0.903 eV
HOMO ● A2 2 -6.919 eV
HOMO-1 B2 2 -7.611 eV
HOMO-2 A2 2 -8.223 eV
HOMO-3 B2 2 -8.345 eV
HOMO-4 B2 2 -9.625 eV
HOMO-5 A2 2 -9.714 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20922.95

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:25:57

Legacy ID None

System

Full Name Benzo[k]fluoranthene

Short Name Benzo(K)Fluoranthene

Formula C20H12

Mass 252.3 u

Point Group C2v

Orientation zx

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
1451 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM