1-(10-Coronen-1-yl-16,16,17,17-tetrafluoro-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl)coronene (C70H30F4) - #2310

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.828 eV
LUMO+2 A 0 -0.837 eV
LUMO+1 A 0 -0.854 eV
LUMO ● A 0 -1.392 eV
HOMO ● A 2 -7.030 eV
HOMO-1 A 2 -7.034 eV
HOMO-2 A 2 -7.053 eV
HOMO-3 A 2 -7.058 eV
HOMO-4 A 2 -7.223 eV
HOMO-5 A 2 -8.002 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -83931.72

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 12:03:59

Added 2026-09-15 10:38:47

Legacy ID None

System

Full Name 1-(10-Coronen-1-yl-16,16,17,17-tetrafluoro-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl)coronene

Short Name CID59838845

Formula C70H30F4

Mass 947.0 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
2310 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM