20-Phenylnonacyclo[22.6.2.02,7.08,29.011,28.012,17.018,27.021,26.025,30]dotriaconta-1(30),2,4,6,8(29),9,11(28),12,14,16,18,20,22,24,26,31-hexadecaene (C38H20) - #1798

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 0.306 eV
LUMO+2 A" 0 -0.080 eV
LUMO+1 A" 0 -0.641 eV
LUMO ● A" 0 -0.828 eV
HOMO ● A" 2 -6.670 eV
HOMO-1 A" 2 -6.904 eV
HOMO-2 A" 2 -7.843 eV
HOMO-3 A" 2 -8.300 eV
HOMO-4 A" 2 -8.371 eV
HOMO-5 A' 2 -8.501 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39718.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:01:12

Legacy ID None

System

Full Name 20-Phenylnonacyclo[22.6.2.02,7.08,29.011,28.012,17.018,27.021,26.025,30]dotriaconta-1(30),2,4,6,8(29),9,11(28),12,14,16,18,20,22,24,26,31-hexadecaene

Short Name 6-phenyldibenzo[a,g]coronene

Formula C38H20

Mass 476.6 u

Point Group Cs

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
1798 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM