4-Amino-4'-nitroquaterphenyl (C24H18N2O2) - #1068

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A2 0 0.432 eV
LUMO+2 A2 0 0.022 eV
LUMO+1 B1 0 -0.496 eV
LUMO ● B1 0 -1.607 eV
HOMO ● B1 2 -6.616 eV
HOMO-1 B1 2 -7.777 eV
HOMO-2 A2 2 -8.553 eV
HOMO-3 A2 2 -8.711 eV
HOMO-4 A2 2 -8.888 eV
HOMO-5 B1 2 -8.976 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -32240.16

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-22 08:30:06

Legacy ID None

System

Full Name 4-Amino-4'-nitroquaterphenyl

Short Name ANQP

Formula C24H18N2O2

Mass 366.4 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
424 B3LYP 6-31G* NWChem 0.0 0.0 434
1065 cc-pVTZ NWChem 0.0 0.0
1068 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
1080 def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM