Heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene (C28H16) - #2029

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 0.581 eV
LUMO+2 Au 0 0.352 eV
LUMO+1 Au 0 -0.326 eV
LUMO ● Ag 0 -1.602 eV
HOMO ● Au 2 -5.929 eV
HOMO-1 Ag 2 -7.377 eV
HOMO-2 Ag 2 -8.072 eV
HOMO-3 Au 2 -8.089 eV
HOMO-4 Ag 2 -8.519 eV
HOMO-5 Au 2 -8.702 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29282.79

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:54:13

Legacy ID None

System

Full Name Heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene

Short Name dibenzo(a)perylene

Formula C28H16

Mass 352.4 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
2029 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM