13-(3-Fluoro-4-methoxyphenyl)heptacyclo[12.10.1.13,7.02,12.015,20.021,25.011,26]hexacosa-1(24),2(12),3,5,7(26),8,10,13,15,17,19,21(25),22-tridecaene (C33H19FO) - #1888

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 0.530 eV
LUMO+2 A 0 0.210 eV
LUMO+1 A 0 -0.322 eV
LUMO ● A 0 -1.467 eV
HOMO ● A 2 -6.950 eV
HOMO-1 A 2 -7.424 eV
HOMO-2 A 2 -7.499 eV
HOMO-3 A 2 -7.816 eV
HOMO-4 A 2 -8.293 eV
HOMO-5 A 2 -8.501 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39280.57

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:46:44

Legacy ID None

System

Full Name 13-(3-Fluoro-4-methoxyphenyl)heptacyclo[12.10.1.13,7.02,12.015,20.021,25.011,26]hexacosa-1(24),2(12),3,5,7(26),8,10,13,15,17,19,21(25),22-tridecaene

Short Name CID163810554

Formula C33H19FO

Mass 450.5 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
1888 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM