Pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene (C19H12) - #1357

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 B2 0 1.665 eV
LUMO+2 B2 0 0.302 eV
LUMO+1 B2 0 -0.014 eV
LUMO ● A2 0 -0.087 eV
HOMO ● A2 2 -7.261 eV
HOMO-1 B2 2 -7.351 eV
HOMO-2 A2 2 -8.121 eV
HOMO-3 B2 2 -9.122 eV
HOMO-4 A2 2 -9.435 eV
HOMO-5 B2 2 -9.740 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -19886.10

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:05:53

Legacy ID None

System

Full Name Pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene

Short Name 4h-cyclopenta[def]triphenylene

Formula C19H12

Mass 240.3 u

Point Group C2v

Orientation zx

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
1357 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM