Tetradecacyclo[34.10.2.02,7.08,45.010,43.011,16.017,42.018,23.024,41.025,30.031,40.033,38.037,46.039,44]octatetraconta-1(46),2,4,6,8,10(43),11,13,15,17(42),18,20,22,24(41),25,27,29,31(40),32,34,36,38,44,47-tetracosaene (C48H22) - #2374

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.067 eV
LUMO+2 A 0 -0.453 eV
LUMO+1 A 0 -0.775 eV
LUMO ● A 0 -1.383 eV
HOMO ● A 2 -6.213 eV
HOMO-1 A 2 -6.807 eV
HOMO-2 A 2 -7.294 eV
HOMO-3 A 2 -7.868 eV
HOMO-4 A 2 -7.983 eV
HOMO-5 A 2 -8.247 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50120.59

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 06:30:45

Added 2026-09-15 11:41:06

Legacy ID None

System

Full Name Tetradecacyclo[34.10.2.02,7.08,45.010,43.011,16.017,42.018,23.024,41.025,30.031,40.033,38.037,46.039,44]octatetraconta-1(46),2,4,6,8,10(43),11,13,15,17(42),18,20,22,24(41),25,27,29,31(40),32,34,36,38,44,47-tetracosaene

Short Name tetrabenzoovalene

Formula C48H22

Mass 598.7 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
2374 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM