16-Oxahexacyclo[12.9.0.02,7.08,13.015,17.018,23]tricosa-1(14),2,4,6,8,10,12,15(17),18,20,22-undecaene (C22H12O) - #1503

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 0.428 eV
LUMO+2 A 0 -0.169 eV
LUMO+1 A 0 -0.525 eV
LUMO ● A 0 -1.075 eV
HOMO ● A 2 -6.828 eV
HOMO-1 A 2 -7.573 eV
HOMO-2 A 2 -8.009 eV
HOMO-3 A 2 -8.818 eV
HOMO-4 A 2 -9.326 eV
HOMO-5 A 2 -9.379 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25039.76

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:39:49

Legacy ID None

System

Full Name 16-Oxahexacyclo[12.9.0.02,7.08,13.015,17.018,23]tricosa-1(14),2,4,6,8,10,12,15(17),18,20,22-undecaene

Short Name CID158458

Formula C22H12O

Mass 292.3 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
1503 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM