(7E)-7-(fluoranthen-2-ylmethylidene)benzo[c]fluorene (C34H20) - #1961

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 0.180 eV
LUMO+2 A 0 -0.105 eV
LUMO+1 A 0 -0.811 eV
LUMO ● A 0 -1.051 eV
HOMO ● A 2 -6.991 eV
HOMO-1 A 2 -7.425 eV
HOMO-2 A 2 -7.651 eV
HOMO-3 A 2 -7.680 eV
HOMO-4 A 2 -8.310 eV
HOMO-5 A 2 -8.366 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35568.93

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:21:32

Legacy ID None

System

Full Name (7E)-7-(fluoranthen-2-ylmethylidene)benzo[c]fluorene

Short Name CID5713154

Formula C34H20

Mass 428.5 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
1961 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM