Octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene (C34H20) - #2081

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 0.347 eV
LUMO+2 A 0 -0.057 eV
LUMO+1 A 0 -1.014 eV
LUMO ● A 0 -1.565 eV
HOMO ● A 2 -6.137 eV
HOMO-1 A 2 -6.690 eV
HOMO-2 A 2 -7.586 eV
HOMO-3 A 2 -7.898 eV
HOMO-4 A 2 -8.261 eV
HOMO-5 A 2 -8.664 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35569.67

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 10:00:00

Added 2026-09-14 09:20:06

Legacy ID None

System

Full Name Octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene

Short Name tetracenotetracene

Formula C34H20

Mass 428.5 u

Point Group C1

Orientation xz

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
2081 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM