Di(azulen-1-yl)methanone (C21H14O) - #1635

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A 0 -0.273 eV
LUMO+2 B 0 -0.940 eV
LUMO+1 B 0 -1.149 eV
LUMO ● A 0 -1.223 eV
HOMO ● A 2 -6.773 eV
HOMO-1 B 2 -6.995 eV
HOMO-2 B 2 -7.968 eV
HOMO-3 A 2 -8.014 eV
HOMO-4 B 2 -8.242 eV
HOMO-5 B 2 -9.981 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -24036.98

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:11:04

Legacy ID None

System

Full Name Di(azulen-1-yl)methanone

Short Name di(azulen-1-yl)methanone

Formula C21H14O

Mass 282.3 u

Point Group C2

Orientation xz

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
1635 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM