1-(Bromomethyl)fluoranthene (C17H11Br) - #1118

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 1.381 eV
LUMO+2 A 0 0.657 eV
LUMO+1 A 0 -0.018 eV
LUMO ● A 0 -1.196 eV
HOMO ● A 2 -7.473 eV
HOMO-1 A 2 -7.720 eV
HOMO-2 A 2 -8.340 eV
HOMO-3 A 2 -9.011 eV
HOMO-4 A 2 -9.347 eV
HOMO-5 A 2 -9.370 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -87845.92

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:21:58

Legacy ID None

System

Full Name 1-(Bromomethyl)fluoranthene

Short Name 1-bromomethylfluoranthene

Formula C17H11Br

Mass 295.2 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
1118 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM