4-Amino-4'-nitroquaterphenyl (C24H18N2O2) - #1080

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 A2 0 0.458 eV
LUMO+2 A2 0 0.042 eV
LUMO+1 B1 0 -0.414 eV
LUMO ● B1 0 -1.521 eV
HOMO ● B1 2 -6.638 eV
HOMO-1 B1 2 -7.798 eV
HOMO-2 A2 2 -8.551 eV
HOMO-3 A2 2 -8.712 eV
HOMO-4 A2 2 -8.892 eV
HOMO-5 B1 2 -8.996 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -32239.68

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-08-28 17:46:09

Legacy ID None

System

Full Name 4-Amino-4'-nitroquaterphenyl

Short Name ANQP

Formula C24H18N2O2

Mass 366.4 u

Point Group C2v

Orientation yz

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