4-Oxaoctacyclo[17.6.2.02,6.07,24.010,23.013,22.016,21.020,25]heptacosa-1(25),2(6),7(24),8,10(23),11,13(22),14,16(21),17,19,26-dodecaene-3,5-dione (C26H10O3) - #1842

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 B2 0 0.013 eV
LUMO+2 A2 0 -0.482 eV
LUMO+1 B2 0 -1.300 eV
LUMO ● A2 0 -1.939 eV
HOMO ● A2 2 -7.447 eV
HOMO-1 B2 2 -7.508 eV
HOMO-2 A2 2 -8.968 eV
HOMO-3 B2 2 -9.038 eV
HOMO-4 A2 2 -9.464 eV
HOMO-5 B2 2 -9.706 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33255.94

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:23:20

Legacy ID None

System

Full Name 4-Oxaoctacyclo[17.6.2.02,6.07,24.010,23.013,22.016,21.020,25]heptacosa-1(25),2(6),7(24),8,10(23),11,13(22),14,16(21),17,19,26-dodecaene-3,5-dione

Short Name CID12673082

Formula C26H10O3

Mass 370.4 u

Point Group C2v

Orientation zx

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
1842 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM