Nonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2,4,6(30),7,9,11,13,15,17,19,21,23(28),24,26-pentadecaene (C30H14) - #2031

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 Au 0 0.697 eV
LUMO+2 B1u 0 -0.215 eV
LUMO+1 B2g 0 -0.355 eV
LUMO ● Au 0 -1.748 eV
HOMO ● B3g 2 -5.864 eV
HOMO-1 B1u 2 -7.302 eV
HOMO-2 B2g 2 -7.547 eV
HOMO-3 Au 2 -8.286 eV
HOMO-4 B3g 2 -8.761 eV
HOMO-5 B1u 2 -9.008 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31326.01

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:55:04

Legacy ID None

System

Full Name Nonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2,4,6(30),7,9,11,13,15,17,19,21,23(28),24,26-pentadecaene

Short Name dibenzo(bc,kl)coronene

Formula C30H14

Mass 374.4 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
2031 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM