Heptacyclo[13.6.1.04,21.06,19.09,18.012,17.016,20]docosa-1(22),4(21),5,7,9(18),10,12(17),13,15,19-decaene (C22H12) - #1460

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 A2 0 1.207 eV
LUMO+2 B2 0 0.973 eV
LUMO+1 A2 0 -0.730 eV
LUMO ● B2 0 -0.823 eV
HOMO ● A2 2 -7.376 eV
HOMO-1 B2 2 -7.445 eV
HOMO-2 A2 2 -7.676 eV
HOMO-3 B2 2 -7.725 eV
HOMO-4 A2 2 -9.885 eV
HOMO-5 B2 2 -9.940 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22993.96

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:28:06

Legacy ID None

System

Full Name Heptacyclo[13.6.1.04,21.06,19.09,18.012,17.016,20]docosa-1(22),4(21),5,7,9(18),10,12(17),13,15,19-decaene

Short Name CID10891125

Formula C22H12

Mass 276.3 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
1460 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM