8A,9a-Dihydrobenzo[10,11]chryseno[3,4-b]oxirene (C20H12O) - #1522

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 1.171 eV
LUMO+2 A 0 0.666 eV
LUMO+1 A 0 -0.476 eV
LUMO ● A 0 -0.848 eV
HOMO ● A 2 -6.909 eV
HOMO-1 A 2 -7.494 eV
HOMO-2 A 2 -8.737 eV
HOMO-3 A 2 -9.019 eV
HOMO-4 A 2 -9.211 eV
HOMO-5 A 2 -9.429 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22969.13

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 14:34:14

Added 2026-09-10 20:45:22

Legacy ID None

System

Full Name 8A,9a-Dihydrobenzo[10,11]chryseno[3,4-b]oxirene

Short Name CID37456

PubChem CID 37456

Formula C20H12O

Mass 268.3 u

Point Group C1

Orientation xy

Aliases 4-oxahexacyclo[11.6.2.0^{2,8}.0^{3,5}.0^{10,20}.0^{17,21}]henicosa-1(20),2(8),6,9,11,13(21),14,16,18-nonaene
8a,9a-dihydrobenzo[1,12]tetrapheno[10,11-b]oxirene

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
1522 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM