Octacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-1(28),2,4,6,8(29),9,11,13,15(30),16,18,20,22,24,26-pentadecaene (C30H16) - #1985

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 B3g 0 0.616 eV
LUMO+2 B2g 0 0.140 eV
LUMO+1 B1u 0 -0.002 eV
LUMO ● B3g 0 -2.233 eV
HOMO ● Au 2 -6.473 eV
HOMO-1 B2g 2 -6.874 eV
HOMO-2 B1u 2 -8.031 eV
HOMO-3 B1u 2 -8.505 eV
HOMO-4 B3g 2 -8.626 eV
HOMO-5 Au 2 -8.657 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31356.21

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:32:57

Legacy ID None

System

Full Name Octacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-1(28),2,4,6,8(29),9,11,13,15(30),16,18,20,22,24,26-pentadecaene

Short Name CID71446603

Formula C30H16

Mass 376.5 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
1985 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM