5-Oxidophenazin-5-ium (C12H8N2O) - #1367

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 1.347 eV
LUMO+2 A2 0 0.705 eV
LUMO+1 A2 0 -0.042 eV
LUMO ● B1 0 -1.881 eV
HOMO ● B1 2 -7.323 eV
HOMO-1 A2 2 -8.778 eV
HOMO-2 B1 2 -9.243 eV
HOMO-3 A2 2 -9.250 eV
HOMO-4 B2 2 -9.349 eV
HOMO-5 A1 2 -9.423 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -17587.88

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:07:50

Legacy ID None

System

Full Name 5-Oxidophenazin-5-ium

Short Name 5-oxidophenazin-5-ium

Formula C12H8N2O

Mass 196.2 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
1367 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM