Heptacyclo[16.12.0.02,11.05,10.012,17.019,28.020,25]triaconta-1(18),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26,29-pentadecaene (C30H18) - #2041

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 0.457 eV
LUMO+2 A 0 -0.191 eV
LUMO+1 A 0 -0.521 eV
LUMO ● A 0 -0.687 eV
HOMO ● A 2 -6.883 eV
HOMO-1 A 2 -7.107 eV
HOMO-2 A 2 -7.492 eV
HOMO-3 A 2 -8.026 eV
HOMO-4 A 2 -8.562 eV
HOMO-5 A 2 -8.634 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31389.56

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:59:50

Legacy ID None

System

Full Name Heptacyclo[16.12.0.02,11.05,10.012,17.019,28.020,25]triaconta-1(18),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26,29-pentadecaene

Short Name dibenzopicene

Formula C30H18

Mass 378.5 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
2041 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM