8-Methylbenzo[e]pyrene (C21H14) - #1147

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 0.763 eV
LUMO+2 A 0 0.505 eV
LUMO+1 A 0 -0.075 eV
LUMO ● A 0 -0.544 eV
HOMO ● A 2 -6.826 eV
HOMO-1 A 2 -7.434 eV
HOMO-2 A 2 -8.251 eV
HOMO-3 A 2 -8.404 eV
HOMO-4 A 2 -9.422 eV
HOMO-5 A 2 -9.741 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -21992.90

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:27:26

Legacy ID None

System

Full Name 8-Methylbenzo[e]pyrene

Short Name 1-methylbenzo(e)pyrene

Formula C21H14

Mass 266.3 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
1147 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM