7,12-Bis(2-bromophenyl)benzo[k]fluoranthene (C32H18Br2) - #2108

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 0.427 eV
LUMO+2 B 0 0.404 eV
LUMO+1 B 0 -0.405 eV
LUMO ● A 0 -0.866 eV
HOMO ● A 2 -6.870 eV
HOMO-1 B 2 -7.613 eV
HOMO-2 A 2 -8.143 eV
HOMO-3 B 2 -8.229 eV
HOMO-4 A 2 -8.285 eV
HOMO-5 B 2 -8.298 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -173562.74

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 23:36:29

Added 2026-09-15 07:31:55

Legacy ID None

System

Full Name 7,12-Bis(2-bromophenyl)benzo[k]fluoranthene

Short Name 7,12-bis(2-bromophenyl)benzo[k]fluoranthene

Formula C32H18Br2

Mass 562.3 u

Point Group C2

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
2108 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM