Anthra[2,3-g]phthalazine (C20H12N2) - #1561

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 B1 0 0.899 eV
LUMO+2 A2 0 -0.295 eV
LUMO+1 B1 0 -0.442 eV
LUMO ● B1 0 -2.136 eV
HOMO ● A2 2 -6.576 eV
HOMO-1 A2 2 -8.181 eV
HOMO-2 B2 2 -8.299 eV
HOMO-3 B1 2 -8.463 eV
HOMO-4 A2 2 -9.457 eV
HOMO-5 A1 2 -9.790 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23901.39

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:55:19

Legacy ID None

System

Full Name Anthra[2,3-g]phthalazine

Short Name anthra[2,3-g]phthalazine

Formula C20H12N2

Mass 280.3 u

Point Group C2v

Orientation zy

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
1561 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM