19-Oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene (C18H10O) - #1756

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A2 0 1.643 eV
LUMO+2 B2 0 0.489 eV
LUMO+1 B2 0 -0.173 eV
LUMO ● A2 0 -0.351 eV
HOMO ● B2 2 -7.353 eV
HOMO-1 A2 2 -7.452 eV
HOMO-2 A2 2 -8.376 eV
HOMO-3 B2 2 -8.872 eV
HOMO-4 A2 2 -9.704 eV
HOMO-5 B2 2 -9.938 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20863.38

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:42:16

Legacy ID None

System

Full Name 19-Oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene

Short Name triphenyleno[1,12-bcd]furan

Formula C18H10O

Mass 242.3 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
1756 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM