Pentacyclo[10.6.2.02,8.09,19.016,20]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaene (C20H12) - #1565

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 B2 0 1.069 eV
LUMO+2 A2 0 0.836 eV
LUMO+1 A2 0 -1.049 eV
LUMO ● B2 0 -1.399 eV
HOMO ● A2 2 -5.938 eV
HOMO-1 B2 2 -7.428 eV
HOMO-2 A2 2 -8.409 eV
HOMO-3 B2 2 -8.482 eV
HOMO-4 B2 2 -9.553 eV
HOMO-5 A2 2 -10.090 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20921.99

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:56:07

Legacy ID None

System

Full Name Pentacyclo[10.6.2.02,8.09,19.016,20]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaene

Short Name azuleno(1,2,3-cd)phenolene

Formula C20H12

Mass 252.3 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
1565 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM