7-(2,4-Difluorophenyl)-1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde (C21H12F2N2O) - #1915

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A 0 0.646 eV
LUMO+2 A 0 0.333 eV
LUMO+1 A 0 0.039 eV
LUMO ● A 0 -0.059 eV
HOMO ● A 2 -7.018 eV
HOMO-1 A 2 -7.173 eV
HOMO-2 A 2 -8.072 eV
HOMO-3 A 2 -8.658 eV
HOMO-4 A 2 -8.700 eV
HOMO-5 A 2 -8.867 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -32421.99

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:01:56

Legacy ID None

System

Full Name 7-(2,4-Difluorophenyl)-1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde

Short Name CID44480198

Formula C21H12F2N2O

Mass 346.3 u

Point Group C1

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
1915 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM