7,10-Dimethylbenzo[a]pyrene (C22H16) - #1407

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 0.921 eV
LUMO+2 A 0 0.816 eV
LUMO+1 A 0 0.018 eV
LUMO ● A 0 -0.932 eV
HOMO ● A 2 -6.443 eV
HOMO-1 A 2 -7.513 eV
HOMO-2 A 2 -8.130 eV
HOMO-3 A 2 -8.591 eV
HOMO-4 A 2 -9.163 eV
HOMO-5 A 2 -9.604 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23062.44

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 16:25:57

Added 2026-09-10 20:16:43

Legacy ID None

System

Full Name 7,10-Dimethylbenzo[a]pyrene

Short Name 7,10-dimethylbenzo(a)pyrene

PubChem CID 44393

Formula C22H16

Mass 280.4 u

Point Group C1

Orientation xy

Aliases 7,10-Dimethylbenz[a]pyrene
7,10-Dimethylbenzo[pqr]tetraphene
BENZO(a)PYRENE, 7,10-DIMETHYL-

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
1407 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM