13,27-Difluoro-20,20-dimethylnonacyclo[22.7.1.18,12.02,23.04,21.05,19.07,17.028,32.016,33]tritriaconta-1(31),2,4(21),5(19),6,8,10,12,14,16(33),17,22,24(32),25,27,29-hexadecaene (C35H20F2) - #1968

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 A2 0 0.263 eV
LUMO+2 B1 0 -0.273 eV
LUMO+1 A2 0 -0.928 eV
LUMO ● B1 0 -1.203 eV
HOMO ● A2 2 -6.828 eV
HOMO-1 B1 2 -7.444 eV
HOMO-2 A2 2 -7.498 eV
HOMO-3 B1 2 -8.014 eV
HOMO-4 A2 2 -8.576 eV
HOMO-5 B1 2 -8.580 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -42041.50

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:25:34

Legacy ID None

System

Full Name 13,27-Difluoro-20,20-dimethylnonacyclo[22.7.1.18,12.02,23.04,21.05,19.07,17.028,32.016,33]tritriaconta-1(31),2,4(21),5(19),6,8,10,12,14,16(33),17,22,24(32),25,27,29-hexadecaene

Short Name CID57788938

Formula C35H20F2

Mass 478.5 u

Point Group C2v

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
1968 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM