6,13-Pentacenequinone (C22H12O2) - #906

B3LYP cc-pVTZ q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -0.894 eV
LUMO+2 B3g 0 -1.486 eV
LUMO+1 B1u 0 -2.445 eV
LUMO ● B2g 0 -2.631 eV
HOMO ● Au 2 -6.420 eV
HOMO-1 B2g 2 -6.420 eV
HOMO-2 B1g 2 -7.005 eV
HOMO-3 B3g 2 -7.110 eV
HOMO-4 B2u 2 -7.302 eV
HOMO-5 B1u 2 -7.349 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -27097.28

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 08:16:21

Legacy ID None

System

Full Name 6,13-Pentacenequinone

Short Name P2O

Formula C22H12O2

Mass 308.3 u

Point Group D2h

Orientation yx

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
906 B3LYP cc-pVTZ Orca 0.0 0.0
1056 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM