Dibenzo[a,c]phenazine (C20H12N2) - #1599

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 B2 0 0.941 eV
LUMO+2 B2 0 -0.101 eV
LUMO+1 A2 0 -0.261 eV
LUMO ● B2 0 -1.386 eV
HOMO ● A2 2 -7.620 eV
HOMO-1 B2 2 -7.706 eV
HOMO-2 A2 2 -8.136 eV
HOMO-3 A1 2 -8.557 eV
HOMO-4 A2 2 -8.995 eV
HOMO-5 B2 2 -9.390 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23903.23

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:03:16

Legacy ID None

System

Full Name Dibenzo[a,c]phenazine

Short Name DBPZ

Formula C20H12N2

Mass 280.3 u

Point Group C2v

Orientation zx

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
1599 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM