Benzo[a]perylene (C24H14) - #1586

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 0.729 eV
LUMO+2 A 0 0.359 eV
LUMO+1 A 0 0.158 eV
LUMO ● A 0 -1.434 eV
HOMO ● A 2 -6.161 eV
HOMO-1 A 2 -7.858 eV
HOMO-2 A 2 -8.096 eV
HOMO-3 A 2 -8.285 eV
HOMO-4 A 2 -8.543 eV
HOMO-5 A 2 -9.256 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25103.14

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 19:33:50

Added 2026-09-10 21:00:26

Legacy ID None

System

Full Name Benzo[a]perylene

Short Name benzoperylene

PubChem CID 115240

Formula C24H14

Mass 302.4 u

Point Group C1

Orientation xy

Aliases benzo [a] perylene
Benzo(a)perylene
hexacyclo[11.9.1.1^{14,18}.0^{2,7}.0^{9,23}.0^{22,24}]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene

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
1586 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM