4-Amino-4'-nitrobiphenyl (C12H10N2O2) - #1078

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 0.952 eV
LUMO+2 B1 0 0.542 eV
LUMO+1 A2 0 0.192 eV
LUMO ● B1 0 -1.261 eV
HOMO ● B1 2 -7.101 eV
HOMO-1 A2 2 -8.865 eV
HOMO-2 A2 2 -9.112 eV
HOMO-3 B1 2 -9.245 eV
HOMO-4 B2 2 -9.854 eV
HOMO-5 A2 2 -10.247 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -19666.85

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-08-28 17:44:46

Legacy ID None

System

Full Name 4-Amino-4'-nitrobiphenyl

Short Name ANBP

Formula C12H10N2O2

Mass 214.2 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
463 B3LYP 6-31G* NWChem 0.0 0.0 474
1078 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
464 PBE 6-31G* NWChem 0.0 0.0 475

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM