9-Phenylbenzo[b]triphenylene (C28H18) - #1809

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 0.684 eV
LUMO+2 A 0 0.065 eV
LUMO+1 A 0 -0.089 eV
LUMO ● A 0 -0.703 eV
HOMO ● A 2 -6.880 eV
HOMO-1 A 2 -7.421 eV
HOMO-2 A 2 -7.726 eV
HOMO-3 A 2 -8.383 eV
HOMO-4 A 2 -8.543 eV
HOMO-5 A 2 -8.851 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29315.67

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:06:45

Legacy ID None

System

Full Name 9-Phenylbenzo[b]triphenylene

Short Name 9-phenylbenzo[b]triphenylene

Formula C28H18

Mass 354.5 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
1809 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM