Hexacyclo[11.10.1.02,7.09,24.014,23.017,22]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaene (C24H14) - #1646

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A 0 0.593 eV
LUMO+2 A 0 0.274 eV
LUMO+1 A 0 0.076 eV
LUMO ● A 0 -1.532 eV
HOMO ● A 2 -6.687 eV
HOMO-1 A 2 -7.167 eV
HOMO-2 A 2 -8.032 eV
HOMO-3 A 2 -8.135 eV
HOMO-4 A 2 -8.996 eV
HOMO-5 A 2 -9.239 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25102.77

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:14:18

Legacy ID None

System

Full Name Hexacyclo[11.10.1.02,7.09,24.014,23.017,22]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaene

Short Name dibenzo(a,l)fluoranthene

Formula C24H14

Mass 302.4 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
1646 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM