Fluoranthene-7,10-dicarbaldehyde (C18H10O2) - #1682

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 A2 0 0.412 eV
LUMO+2 B2 0 0.187 eV
LUMO+1 A2 0 -1.561 eV
LUMO ● B2 0 -1.723 eV
HOMO ● A2 2 -7.944 eV
HOMO-1 B2 2 -8.257 eV
HOMO-2 B2 2 -8.845 eV
HOMO-3 B1 2 -9.208 eV
HOMO-4 A1 2 -9.231 eV
HOMO-5 A2 2 -9.518 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22910.37

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:23:44

Legacy ID None

System

Full Name Fluoranthene-7,10-dicarbaldehyde

Short Name fluoranthene-7,10-dicarbaldehyde

Formula C18H10O2

Mass 258.3 u

Point Group C2v

Orientation zx

Geometry

Substrate

Light

Energy Mode
Polarization
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Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1682 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

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Transition Matrix

ENERGY SPECTRUM