6-Methoxybenzo[a]pyrene (C21H14O) - #1383

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 0.947 eV
LUMO+2 A 0 0.613 eV
LUMO+1 A 0 -0.077 eV
LUMO ● A 0 -0.933 eV
HOMO ● A 2 -6.472 eV
HOMO-1 A 2 -7.617 eV
HOMO-2 A 2 -8.440 eV
HOMO-3 A 2 -8.654 eV
HOMO-4 A 2 -9.338 eV
HOMO-5 A 2 -9.485 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -24039.83

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 16:31:16

Added 2026-09-10 20:11:21

Legacy ID None

System

Full Name 6-Methoxybenzo[a]pyrene

Short Name 6-methoxybenzo(a)pyrene

PubChem CID 40327

Formula C21H14O

Mass 282.3 u

Point Group C1

Orientation xy

Aliases 6-methoxy-benzo[a]pyrene
6-methoxybenzo[pqr]tetraphene
BENZO(a)PYRENE, 6-METHOXY-

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
1383 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM