Naphtho[1,2-i]pentahelicene (C30H18) - #2054

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 0.201 eV
LUMO+2 A 0 0.117 eV
LUMO+1 A 0 -0.565 eV
LUMO ● A 0 -0.748 eV
HOMO ● A 2 -6.920 eV
HOMO-1 A 2 -6.956 eV
HOMO-2 A 2 -7.729 eV
HOMO-3 A 2 -7.878 eV
HOMO-4 A 2 -8.372 eV
HOMO-5 A 2 -8.748 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31389.51

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 04:48:58

Added 2026-09-14 09:05:47

Legacy ID None

System

Full Name Naphtho[1,2-i]pentahelicene

Short Name naphtho[1,2-i]pentahelicene

PubChem CID 11036231

Formula C30H18

Mass 378.5 u

Point Group C1

Orientation xy

Aliases heptacyclo[20.8.0.0^{2,11}.0^{3,8}.0^{12,21}.0^{13,18}.0^{25,30}]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene

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
2054 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM