Nonacyclo[20.12.0.02,15.03,8.04,33.09,14.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(8),4,6,9,11,13,16,18,20,23,25,27,29(34),30,32-heptadecaene (C34H18) - #1862

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A' 0 0.333 eV
LUMO+2 A" 0 -0.271 eV
LUMO+1 A' 0 -0.366 eV
LUMO ● A' 0 -1.050 eV
HOMO ● A" 2 -6.484 eV
HOMO-1 A' 2 -7.258 eV
HOMO-2 A" 2 -7.506 eV
HOMO-3 A" 2 -8.321 eV
HOMO-4 A' 2 -8.325 eV
HOMO-5 A' 2 -8.556 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35537.94

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:34:09

Legacy ID None

System

Full Name Nonacyclo[20.12.0.02,15.03,8.04,33.09,14.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(8),4,6,9,11,13,16,18,20,23,25,27,29(34),30,32-heptadecaene

Short Name CID136155

Formula C34H18

Mass 426.5 u

Point Group Cs

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
1862 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM