Methyl triphenylene-1-carboxylate (C20H14O2) - #1519

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 1.131 eV
LUMO+2 A 0 -0.049 eV
LUMO+1 A 0 -0.269 eV
LUMO ● A 0 -0.444 eV
HOMO ● A 2 -7.561 eV
HOMO-1 A 2 -7.595 eV
HOMO-2 A 2 -8.236 eV
HOMO-3 A 2 -9.261 eV
HOMO-4 A 2 -9.482 eV
HOMO-5 A 2 -9.757 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25050.35

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:44:39

Legacy ID None

System

Full Name Methyl triphenylene-1-carboxylate

Short Name CID362115

Formula C20H14O2

Mass 286.3 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
1519 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM