7,14-Bis(2,4,6-trimethylphenyl)ovalene (C50H34) - #2109

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 Bg 0 0.289 eV
LUMO+2 Bg 0 0.095 eV
LUMO+1 Au 0 -0.571 eV
LUMO ● Au 0 -1.299 eV
HOMO ● Bg 2 -6.155 eV
HOMO-1 Bg 2 -6.919 eV
HOMO-2 Au 2 -7.684 eV
HOMO-3 Ag 2 -7.888 eV
HOMO-4 Bu 2 -7.894 eV
HOMO-5 Bg 2 -8.021 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -52390.49

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 07:44:56

Added 2026-09-15 07:32:41

Legacy ID None

System

Full Name 7,14-Bis(2,4,6-trimethylphenyl)ovalene

Short Name 7,14-bis(2,4,6-trimethylphenyl)ovalene

Formula C50H34

Mass 634.8 u

Point Group C2h

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
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2109 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM