Pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene (C18H10) - #1583

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A2 0 1.591 eV
LUMO+2 B1 0 0.651 eV
LUMO+1 A2 0 -0.051 eV
LUMO ● B1 0 -1.038 eV
HOMO ● A2 2 -7.493 eV
HOMO-1 B1 2 -7.534 eV
HOMO-2 A2 2 -7.681 eV
HOMO-3 B1 2 -8.875 eV
HOMO-4 A2 2 -10.044 eV
HOMO-5 B1 2 -10.208 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -18816.13

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:59:40

Legacy ID None

System

Full Name Pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene

Short Name benzo(ghi)fluoranthene

Formula C18H10

Mass 226.3 u

Point Group C2v

Orientation yz

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
1583 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM