12,14-Difluorobenzo[g]chrysene (C22H12F2) - #1101

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 0.790 eV
LUMO+2 A 0 -0.015 eV
LUMO+1 A 0 -0.309 eV
LUMO ● A 0 -0.799 eV
HOMO ● A 2 -7.157 eV
HOMO-1 A 2 -7.587 eV
HOMO-2 A 2 -8.229 eV
HOMO-3 A 2 -8.575 eV
HOMO-4 A 2 -9.235 eV
HOMO-5 A 2 -9.584 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28431.49

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 21:02:45

Added 2026-09-10 09:27:35

Legacy ID None

System

Full Name 12,14-Difluorobenzo[g]chrysene

Short Name 12,14-difluorobenzo[g]chrysene

PubChem CID 129719323

Formula C22H12F2

Mass 314.3 u

Point Group C1

Orientation xy

Aliases 16,18-difluoropentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

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
1101 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM