Hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,9,12,14,16,20(22)-decaene (C22H14) - #1504

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 0.959 eV
LUMO+2 A 0 0.744 eV
LUMO+1 A 0 0.013 eV
LUMO ● A 0 -0.899 eV
HOMO ● A 2 -6.495 eV
HOMO-1 A 2 -7.442 eV
HOMO-2 A 2 -8.213 eV
HOMO-3 A 2 -8.513 eV
HOMO-4 A 2 -9.251 eV
HOMO-5 A 2 -9.632 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23030.26

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:40:05

Legacy ID None

System

Full Name Hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,9,12,14,16,20(22)-decaene

Short Name CID160249

Formula C22H14

Mass 278.4 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
1504 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM