Nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione (C34H16O2) - #1990

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 -0.207 eV
LUMO+2 B1 0 -0.593 eV
LUMO+1 A2 0 -0.988 eV
LUMO ● B1 0 -2.473 eV
HOMO ● A2 2 -6.761 eV
HOMO-1 B1 2 -8.244 eV
HOMO-2 A2 2 -8.362 eV
HOMO-3 A2 2 -8.705 eV
HOMO-4 B1 2 -8.792 eV
HOMO-5 A1 2 -8.841 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39600.23

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:35:33

Legacy ID None

System

Full Name Nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione

Short Name CID8317

Formula C34H16O2

Mass 456.5 u

Point Group C2v

Orientation yz

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
1990 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM