Octacyclo[14.14.2.02,7.08,32.09,14.017,22.023,31.024,29]dotriaconta-1(30),2,4,6,8(32),9,11,13,15,17,19,21,23(31),24,26,28-hexadecaene (C32H18) - #2080

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 Ag 0 0.519 eV
LUMO+2 Au 0 -0.251 eV
LUMO+1 Ag 0 -0.390 eV
LUMO ● Au 0 -1.158 eV
HOMO ● Ag 2 -6.459 eV
HOMO-1 Ag 2 -7.330 eV
HOMO-2 Au 2 -7.365 eV
HOMO-3 Au 2 -8.288 eV
HOMO-4 Ag 2 -8.611 eV
HOMO-5 Au 2 -8.638 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33463.51

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 07:45:00

Added 2026-09-14 09:19:35

Legacy ID None

System

Full Name Octacyclo[14.14.2.02,7.08,32.09,14.017,22.023,31.024,29]dotriaconta-1(30),2,4,6,8(32),9,11,13,15,17,19,21,23(31),24,26,28-hexadecaene

Short Name tetrabenzopyrene

Formula C32H18

Mass 402.5 u

Point Group Ci

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
2080 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM