Dibenzo[cd,jk]pyrene (C22H12) - #1595

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 Au 0 1.028 eV
LUMO+2 Au 0 0.250 eV
LUMO+1 Bg 0 0.010 eV
LUMO ● Bg 0 -1.278 eV
HOMO ● Au 2 -6.292 eV
HOMO-1 Au 2 -7.674 eV
HOMO-2 Bg 2 -7.949 eV
HOMO-3 Bg 2 -8.733 eV
HOMO-4 Au 2 -9.325 eV
HOMO-5 Bg 2 -9.443 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22997.56

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 15:25:11

Added 2026-09-10 21:02:01

Legacy ID None

System

Full Name Dibenzo[cd,jk]pyrene

Short Name CID9118

PubChem CID 9118

Formula C22H12

Mass 276.3 u

Point Group C2h

Orientation xy

Aliases Anthanthren
Anthranthrene
Dibenz[def,mno]chrysene
Dibenzo[def,mno]chrysene
hexacyclo[11.7.1.1^{4,20}.0^{2,11}.0^{3,8}.0^{17,21}]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
Naphtho[7,8,1,2,3-nopqr]tetraphene

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
1595 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM