Octacyclo[16.16.0.03,16.04,9.010,15.020,33.021,26.027,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29,31,33-heptadecaene (C34H20) - #2074

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 B2g 0 -0.033 eV
LUMO+2 B1u 0 -0.055 eV
LUMO+1 B3g 0 -0.349 eV
LUMO ● B2g 0 -1.083 eV
HOMO ● Au 2 -6.684 eV
HOMO-1 B1u 2 -7.245 eV
HOMO-2 B3g 2 -7.656 eV
HOMO-3 Au 2 -7.887 eV
HOMO-4 B2g 2 -8.228 eV
HOMO-5 B3g 2 -8.491 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35570.23

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 09:50:19

Added 2026-09-14 09:16:02

Legacy ID None

System

Full Name Octacyclo[16.16.0.03,16.04,9.010,15.020,33.021,26.027,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29,31,33-heptadecaene

Short Name tetrabenzo(a,c,j,l)naphthacene

Formula C34H20

Mass 428.5 u

Point Group D2h

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
2074 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM