4-Phenylhexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3(8),4,6,9,11,13,16,18,20(24),21-dodecaene (C30H18) - #1824

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 0.675 eV
LUMO+2 A 0 0.203 eV
LUMO+1 A 0 -0.156 eV
LUMO ● A 0 -1.252 eV
HOMO ● A 2 -6.833 eV
HOMO-1 A 2 -7.363 eV
HOMO-2 A 2 -7.583 eV
HOMO-3 A 2 -8.194 eV
HOMO-4 A 2 -8.424 eV
HOMO-5 A 2 -8.592 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31389.18

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:14:30

Legacy ID None

System

Full Name 4-Phenylhexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3(8),4,6,9,11,13,16,18,20(24),21-dodecaene

Short Name CID10643377

Formula C30H18

Mass 378.5 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
1824 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM