Nonacyclo[16.12.0.02,6.03,16.04,13.05,10.017,21.019,28.020,25]triaconta-1,3(16),4(13),5(10),6,8,11,14,17,19(28),20(25),21,23,26,29-pentadecaene (C30H14) - #2050

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 Bg 0 0.242 eV
LUMO+2 Bg 0 -0.202 eV
LUMO+1 Au 0 -0.254 eV
LUMO ● Au 0 -1.822 eV
HOMO ● Bg 2 -6.945 eV
HOMO-1 Bg 2 -7.277 eV
HOMO-2 Bg 2 -7.577 eV
HOMO-3 Au 2 -7.663 eV
HOMO-4 Au 2 -8.158 eV
HOMO-5 Bg 2 -8.926 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31323.90

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 09:03:38

Legacy ID None

System

Full Name Nonacyclo[16.12.0.02,6.03,16.04,13.05,10.017,21.019,28.020,25]triaconta-1,3(16),4(13),5(10),6,8,11,14,17,19(28),20(25),21,23,26,29-pentadecaene

Short Name hepta[5][5]circulene

Formula C30H14

Mass 374.4 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
2050 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM