7,14-Diphenylacenaphtho[1,2-k]fluoranthene (C38H22) - #1848

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 B2g 0 0.486 eV
LUMO+2 B1u 0 0.180 eV
LUMO+1 B3g 0 -0.224 eV
LUMO ● Au 0 -1.246 eV
HOMO ● B3g 2 -6.910 eV
HOMO-1 B2g 2 -7.057 eV
HOMO-2 Au 2 -7.759 eV
HOMO-3 B2g 2 -8.152 eV
HOMO-4 B1u 2 -8.164 eV
HOMO-5 B3u 2 -8.490 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39749.33

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 15:25:06

Added 2026-09-14 07:26:20

Legacy ID None

System

Full Name 7,14-Diphenylacenaphtho[1,2-k]fluoranthene

Short Name CID13263090

PubChem CID 13263090

Formula C38H22

Mass 478.6 u

Point Group D2h

Orientation xy

Aliases 3,15-diphenylheptacyclo[15.7.1.1^{5,9}.0^{2,16}.0^{4,14}.0^{21,25}.0^{13,26}]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene
7,14-diphenyl-acenaphth[1,2-k]fluoranthene

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Atoms

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Orbital

Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1848 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM