Benzo[e]pyrene (C20H12) - #1448

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 A2 0 0.678 eV
LUMO+2 B2 0 0.385 eV
LUMO+1 B2 0 -0.100 eV
LUMO ● A2 0 -0.595 eV
HOMO ● B2 2 -6.931 eV
HOMO-1 A2 2 -7.503 eV
HOMO-2 A2 2 -8.356 eV
HOMO-3 B2 2 -8.483 eV
HOMO-4 A2 2 -9.603 eV
HOMO-5 B2 2 -9.854 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20923.52

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:25:18

Legacy ID None

System

Full Name Benzo[e]pyrene

Short Name Benzo(E)Pyrene

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
1448 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM