4,25-Dibromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (C26H12Br2F2) - #2146

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 0.340 eV
LUMO+2 B 0 -0.279 eV
LUMO+1 A 0 -1.096 eV
LUMO ● B 0 -1.229 eV
HOMO ● A 2 -7.303 eV
HOMO-1 B 2 -7.442 eV
HOMO-2 A 2 -8.235 eV
HOMO-3 A 2 -8.537 eV
HOMO-4 B 2 -8.852 eV
HOMO-5 B 2 -9.098 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -172678.34

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:50:14

Added 2026-09-15 08:07:53

Legacy ID None

System

Full Name 4,25-Dibromo-13,16-difluorohexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

Short Name CID134962821

Formula C26H12Br2F2

Mass 522.2 u

Point Group C2

Orientation yz

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
2146 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM