6-Bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene (C26H13BrF2) - #1852

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 0.415 eV
LUMO+2 A 0 -0.098 eV
LUMO+1 A 0 -0.913 eV
LUMO ● A 0 -1.078 eV
HOMO ● A 2 -7.217 eV
HOMO-1 A 2 -7.367 eV
HOMO-2 A 2 -8.033 eV
HOMO-3 A 2 -8.345 eV
HOMO-4 A 2 -8.619 eV
HOMO-5 A 2 -9.112 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -102644.76

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:28:38

Legacy ID None

System

Full Name 6-Bromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene

Short Name CID134962863

Formula C26H13BrF2

Mass 443.3 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
1852 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM