6-Oxaheptacyclo[11.10.2.02,8.05,7.010,24.017,25.018,23]pentacosa-1(24),2(8),3,5(7),9,11,13(25),14,16,18,20,22-dodecaene (C24H12O) - #1501

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 A 0 0.216 eV
LUMO+2 A 0 0.018 eV
LUMO+1 A 0 -0.574 eV
LUMO ● A 0 -1.347 eV
HOMO ● A 2 -6.631 eV
HOMO-1 A 2 -7.356 eV
HOMO-2 A 2 -8.173 eV
HOMO-3 A 2 -8.551 eV
HOMO-4 A 2 -8.659 eV
HOMO-5 A 2 -9.523 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27113.76

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:39:15

Legacy ID None

System

Full Name 6-Oxaheptacyclo[11.10.2.02,8.05,7.010,24.017,25.018,23]pentacosa-1(24),2(8),3,5(7),9,11,13(25),14,16,18,20,22-dodecaene

Short Name CID154699930

Formula C24H12O

Mass 316.4 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
1501 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM