21,22-Difluoro-5-phenylheptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene (C34H18F2) - #1967

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 0.305 eV
LUMO+2 A" 0 -0.063 eV
LUMO+1 A" 0 -0.727 eV
LUMO ● A" 0 -1.345 eV
HOMO ● A" 2 -6.620 eV
HOMO-1 A" 2 -7.152 eV
HOMO-2 A" 2 -7.985 eV
HOMO-3 A" 2 -8.240 eV
HOMO-4 A" 2 -8.598 eV
HOMO-5 A' 2 -8.622 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40972.11

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:24:52

Legacy ID None

System

Full Name 21,22-Difluoro-5-phenylheptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(27),2,4,6,8,10,12,14,16(28),17,19,21,23,25-tetradecaene

Short Name CID57688923

Formula C34H18F2

Mass 464.5 u

Point Group Cs

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
1967 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM