Hexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene (C24H14) - #1644

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 B2 0 0.596 eV
LUMO+2 A2 0 0.568 eV
LUMO+1 B2 0 -0.416 eV
LUMO ● A2 0 -1.009 eV
HOMO ● B2 2 -6.494 eV
HOMO-1 A2 2 -7.337 eV
HOMO-2 A2 2 -8.231 eV
HOMO-3 B2 2 -8.626 eV
HOMO-4 B2 2 -8.712 eV
HOMO-5 B2 2 -9.433 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25103.75

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:13:39

Legacy ID None

System

Full Name Hexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene

Short Name dibenzo(a,i)pyrene

Formula C24H14

Mass 302.4 u

Point Group C2v

Orientation xz

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
1644 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM