2-Bromo-1-methoxyphenazine (C13H9BrN2O) - #1201

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 A 0 1.268 eV
LUMO+2 A 0 0.767 eV
LUMO+1 A 0 -0.048 eV
LUMO ● A 0 -1.790 eV
HOMO ● A 2 -7.668 eV
HOMO-1 A 2 -8.419 eV
HOMO-2 A 2 -8.755 eV
HOMO-3 A 2 -8.898 eV
HOMO-4 A 2 -9.561 eV
HOMO-5 A 2 -9.954 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -88691.99

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:38:15

Legacy ID None

System

Full Name 2-Bromo-1-methoxyphenazine

Short Name 2-bromo-1-methoxyphenazine

Formula C13H9BrN2O

Mass 289.1 u

Point Group C1

Orientation xy

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
1201 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM