14,31-Difluorodecacyclo[16.16.0.02,11.03,8.04,33.012,17.016,21.019,28.020,25.029,34]tetratriaconta-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20(25),21,23,26,29,31,33-heptadecaene (C34H14F2) - #1834

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 Au 0 -0.044 eV
LUMO+2 Bg 0 -0.335 eV
LUMO+1 Au 0 -0.594 eV
LUMO ● Bg 0 -1.579 eV
HOMO ● Au 2 -6.439 eV
HOMO-1 Au 2 -7.528 eV
HOMO-2 Bg 2 -7.752 eV
HOMO-3 Bg 2 -8.218 eV
HOMO-4 Au 2 -8.547 eV
HOMO-5 Bg 2 -8.787 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40908.70

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:19:45

Legacy ID None

System

Full Name 14,31-Difluorodecacyclo[16.16.0.02,11.03,8.04,33.012,17.016,21.019,28.020,25.029,34]tetratriaconta-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20(25),21,23,26,29,31,33-heptadecaene

Short Name CID122207841

Formula C34H14F2

Mass 460.5 u

Point Group C2h

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
1834 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM