Octacyclo[14.10.2.02,15.03,12.04,9.05,26.020,28.023,27]octacosa-1(26),2(15),3(12),4(9),5,7,10,13,16,18,20(28),21,23(27),24-tetradecaene (C28H14) - #1835

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 Bg 0 0.424 eV
LUMO+2 Bg 0 0.021 eV
LUMO+1 Au 0 -0.210 eV
LUMO ● Au 0 -1.084 eV
HOMO ● Bg 2 -6.473 eV
HOMO-1 Bg 2 -7.352 eV
HOMO-2 Au 2 -7.811 eV
HOMO-3 Au 2 -8.306 eV
HOMO-4 Au 2 -8.456 eV
HOMO-5 Bg 2 -8.939 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29252.36

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:20:21

Legacy ID None

System

Full Name Octacyclo[14.10.2.02,15.03,12.04,9.05,26.020,28.023,27]octacosa-1(26),2(15),3(12),4(9),5,7,10,13,16,18,20(28),21,23(27),24-tetradecaene

Short Name CID123030

Formula C28H14

Mass 350.4 u

Point Group C2h

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
1835 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM