Octacyclo[14.10.2.22,5.03,12.04,9.013,27.020,28.021,26]triaconta-1(27),2,4(9),5,7,10,12,14,16(28),17,19,21,23,25,29-pentadecaene (C30H16) - #2083

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 0.537 eV
LUMO+2 A 0 0.017 eV
LUMO+1 A 0 -0.364 eV
LUMO ● A 0 -1.244 eV
HOMO ● A 2 -6.306 eV
HOMO-1 A 2 -7.284 eV
HOMO-2 A 2 -7.801 eV
HOMO-3 A 2 -8.435 eV
HOMO-4 A 2 -8.493 eV
HOMO-5 A 2 -8.643 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31357.92

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 03:50:45

Added 2026-09-14 09:21:08

Legacy ID None

System

Full Name Octacyclo[14.10.2.22,5.03,12.04,9.013,27.020,28.021,26]triaconta-1(27),2,4(9),5,7,10,12,14,16(28),17,19,21,23,25,29-pentadecaene

Short Name tribenzo(a,cd,lm)perylene

Formula C30H16

Mass 376.5 u

Point Group C1

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
2083 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM