18-Oxahexacyclo[12.9.0.03,12.05,10.016,22.017,19]tricosa-1,3,5,7,9,11,13,15,20,22-decaene (C22H14O) - #1729

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 A 0 1.152 eV
LUMO+2 A 0 0.354 eV
LUMO+1 A 0 -0.190 eV
LUMO ● A 0 -1.479 eV
HOMO ● A 2 -6.435 eV
HOMO-1 A 2 -7.763 eV
HOMO-2 A 2 -8.075 eV
HOMO-3 A 2 -8.793 eV
HOMO-4 A 2 -9.209 eV
HOMO-5 A 2 -9.549 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25072.75

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:36:19

Legacy ID None

System

Full Name 18-Oxahexacyclo[12.9.0.03,12.05,10.016,22.017,19]tricosa-1,3,5,7,9,11,13,15,20,22-decaene

Short Name pentacene-oxide

Formula C22H14O

Mass 294.4 u

Point Group C1

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
1729 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM