4-Amino-4'-nitrohexaphenyl (C36H26N2O2) - #1079

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 -0.032 eV
LUMO+2 B1 0 -0.052 eV
LUMO+1 B1 0 -0.794 eV
LUMO ● B1 0 -1.598 eV
HOMO ● B1 2 -6.493 eV
HOMO-1 B1 2 -7.251 eV
HOMO-2 B1 2 -8.059 eV
HOMO-3 A2 2 -8.435 eV
HOMO-4 A2 2 -8.592 eV
HOMO-5 A2 2 -8.671 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44812.12

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-08-28 17:45:04

Legacy ID None

System

Full Name 4-Amino-4'-nitrohexaphenyl

Short Name ANHP

Formula C36H26N2O2

Mass 518.6 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

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Orbital

Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1079 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM