Heptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(21),2,4,6,8,10,12,14,16,18(22),19,23-dodecaene (C24H12) - #1667

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 B2g 0 1.015 eV
LUMO+2 B1u 0 0.321 eV
LUMO+1 Au 0 -0.204 eV
LUMO ● B3g 0 -2.051 eV
HOMO ● Au 2 -6.878 eV
HOMO-1 B2g 2 -7.050 eV
HOMO-2 B1u 2 -8.031 eV
HOMO-3 B2g 2 -8.302 eV
HOMO-4 B1u 2 -8.514 eV
HOMO-5 B3g 2 -8.875 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25069.78

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:20:17

Legacy ID None

System

Full Name Heptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(21),2,4,6,8,10,12,14,16,18(22),19,23-dodecaene

Short Name dicyclopenta(cd,lm)perylene

Formula C24H12

Mass 300.4 u

Point Group D2h

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
1667 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM