6,8-Difluoro-13-(6-methylcyclohexa-2,4-dien-1-yl)heptacyclo[12.10.1.13,7.02,12.015,20.021,25.011,26]hexacosa-1(24),2(12),3(26),4,6,8,10,13,15,17,19,21(25),22-tridecaene (C33H20F2) - #1889

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 0.167 eV
LUMO+2 A 0 0.032 eV
LUMO+1 A 0 -0.487 eV
LUMO ● A 0 -1.594 eV
HOMO ● A 2 -7.062 eV
HOMO-1 A 2 -7.476 eV
HOMO-2 A 2 -7.596 eV
HOMO-3 A 2 -7.656 eV
HOMO-4 A 2 -8.569 eV
HOMO-5 A 2 -8.783 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39966.14

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:47:23

Legacy ID None

System

Full Name 6,8-Difluoro-13-(6-methylcyclohexa-2,4-dien-1-yl)heptacyclo[12.10.1.13,7.02,12.015,20.021,25.011,26]hexacosa-1(24),2(12),3(26),4,6,8,10,13,15,17,19,21(25),22-tridecaene

Short Name CID164089052

Formula C33H20F2

Mass 454.5 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
1889 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM