Furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (C10H2O6) - #1622

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+2 B3g 0 -0.919 eV
LUMO+1 B1u 0 -2.064 eV
LUMO ● Au 0 -2.937 eV
HOMO ● B1g 2 -10.658 eV
HOMO-1 B3g 2 -10.765 eV
HOMO-2 B2g 2 -10.797 eV
HOMO-3 B2u 2 -10.812 eV
HOMO-4 B3u 2 -11.329 eV
HOMO-5 Ag 2 -11.463 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22674.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 09:46:33

Added 2026-09-10 21:08:16

Legacy ID None

System

Full Name Furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

Short Name PMDA

PubChem CID 6966

Formula C10H2O6

Mass 218.1 u

Point Group D2h

Orientation xy

Aliases 1,2,4,5 Benzenetetracarboxylic 1,2:4,5 dianhydride
1,2,4,5-Benzenetetracarboxylic 1,2:4,5-dianhydride
1,2,4,5-BENZENETETRACARBOXYLIC ACID 1,2:4,5-DIANHYDRIDE
1H,3H-Benzo(1,2-c:4,5-c')difuran-1,3,5,7-tetrone
1H,3H-Benzo[1,2-c:4,5-c']difuran-1,3,5,7-tetrone
1H,3H-furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
Benzo[1,2-c:4,5-c']difuran-1,3,5,7-tetraone
furano[3,4-f]isobenzofuran-1,3,5,7-tetraone
furo[3,4-f]isobenzofuran-1,3,5,7-tetrone
Pyromellitic 1,2:4,5-dianhydride

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
1622 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM