Benzo[b]phenazine (C16H10N2) - #1446

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 1.340 eV
LUMO+2 B1 0 0.218 eV
LUMO+1 A2 0 0.139 eV
LUMO ● B1 0 -1.959 eV
HOMO ● A2 2 -6.998 eV
HOMO-1 B1 2 -8.240 eV
HOMO-2 A2 2 -8.506 eV
HOMO-3 A1 2 -8.577 eV
HOMO-4 A2 2 -9.774 eV
HOMO-5 B1 2 -10.149 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -19722.17

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:24:53

Legacy ID None

System

Full Name Benzo[b]phenazine

Short Name Benzo(B)Phenazine

Formula C16H10N2

Mass 230.3 u

Point Group C2v

Orientation zy

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
1446 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM