Naphtho[2,3-e]pyrene (C24H14) - #1659

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A2 0 0.564 eV
LUMO+2 B2 0 0.259 eV
LUMO+1 A2 0 -0.562 eV
LUMO ● B2 0 -0.709 eV
HOMO ● B2 2 -6.979 eV
HOMO-1 A2 2 -6.993 eV
HOMO-2 A2 2 -8.003 eV
HOMO-3 B2 2 -8.321 eV
HOMO-4 A2 2 -9.048 eV
HOMO-5 B2 2 -9.662 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25103.79

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 19:26:43

Added 2026-09-10 21:18:24

Legacy ID None

System

Full Name Naphtho[2,3-e]pyrene

Short Name dibenzo(de,qr)naphthacene

PubChem CID 9129

Formula C24H14

Mass 302.4 u

Point Group C2v

Orientation zx

Aliases Dibenzo[de,qr]naphthacene
dibenzo[de,qr]tetracene
hexacyclo[10.10.2.0^{2,11}.0^{4,9}.0^{16,24}.0^{19,23}]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene

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
1659 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM