Heptacyclo[12.10.0.03,12.05,10.016,23.017,19.020,22]tetracosa-1,3,5,7,9,11,13,15,17(19),20(22),23-undecaene-18,21-dione (C24H10O2) - #1489

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1 0 0.039 eV
LUMO+2 B1 0 -0.925 eV
LUMO+1 A2 0 -1.013 eV
LUMO ● B1 0 -2.447 eV
HOMO ● A2 2 -6.958 eV
HOMO-1 A2 2 -8.512 eV
HOMO-2 A1 2 -8.687 eV
HOMO-3 B1 2 -8.715 eV
HOMO-4 B2 2 -9.156 eV
HOMO-5 A2 2 -9.626 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29126.94

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:36:05

Legacy ID None

System

Full Name Heptacyclo[12.10.0.03,12.05,10.016,23.017,19.020,22]tetracosa-1,3,5,7,9,11,13,15,17(19),20(22),23-undecaene-18,21-dione

Short Name CID140516739

Formula C24H10O2

Mass 330.3 u

Point Group C2v

Orientation zy

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
1489 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM