4-Oxanonacyclo[21.6.2.02,6.07,28.08,13.014,27.017,26.020,25.024,29]hentriaconta-1(29),2(6),7(28),8,10,12,14(27),15,17(26),18,20(25),21,23,30-tetradecaene-3,5-dione (C30H12O3) - #1845

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 A 0 -0.062 eV
LUMO+2 A 0 -0.639 eV
LUMO+1 A 0 -1.332 eV
LUMO ● A 0 -1.913 eV
HOMO ● A 2 -7.209 eV
HOMO-1 A 2 -7.483 eV
HOMO-2 A 2 -8.512 eV
HOMO-3 A 2 -8.761 eV
HOMO-4 A 2 -8.991 eV
HOMO-5 A 2 -9.491 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37435.82

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:24:40

Legacy ID None

System

Full Name 4-Oxanonacyclo[21.6.2.02,6.07,28.08,13.014,27.017,26.020,25.024,29]hentriaconta-1(29),2(6),7(28),8,10,12,14(27),15,17(26),18,20(25),21,23,30-tetradecaene-3,5-dione

Short Name CID129672057

Formula C30H12O3

Mass 420.4 u

Point Group C1

Orientation xy

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
1845 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM