15,20,23-Trifluoro-6-(4-phenylphenyl)-9-thiadecacyclo[23.7.1.02,10.03,8.011,32.013,30.016,29.019,28.022,27.026,31]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,19,21,23,25(33),26,28,30-hexadecaene (C44H19F3S) - #2251

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A 0 0.051 eV
LUMO+2 A 0 -0.374 eV
LUMO+1 A 0 -1.060 eV
LUMO ● A 0 -1.718 eV
HOMO ● A 2 -6.926 eV
HOMO-1 A 2 -7.264 eV
HOMO-2 A 2 -7.321 eV
HOMO-3 A 2 -7.831 eV
HOMO-4 A 2 -8.236 eV
HOMO-5 A 2 -8.636 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -64911.31

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 08:25:33

Added 2026-09-15 09:42:02

Legacy ID None

System

Full Name 15,20,23-Trifluoro-6-(4-phenylphenyl)-9-thiadecacyclo[23.7.1.02,10.03,8.011,32.013,30.016,29.019,28.022,27.026,31]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,19,21,23,25(33),26,28,30-hexadecaene

Short Name CID147443509

Formula C44H19F3S

Mass 636.7 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
2251 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM