2,7-DI-3-Pyridinylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone (C24H12N4O4) - #1832

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 Au 0 -0.066 eV
LUMO+2 Ag 0 -0.534 eV
LUMO+1 Bu 0 -0.874 eV
LUMO ● Bg 0 -2.729 eV
HOMO ● Au 2 -8.787 eV
HOMO-1 Ag 2 -9.065 eV
HOMO-2 Bu 2 -9.073 eV
HOMO-3 Bg 2 -9.141 eV
HOMO-4 Au 2 -9.145 eV
HOMO-5 Bu 2 -9.531 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39220.71

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 09:47:46

Added 2026-09-14 07:18:30

Legacy ID None

System

Full Name 2,7-DI-3-Pyridinylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

Short Name CID12073701

PubChem CID 12073701

Formula C24H12N4O4

Mass 420.4 u

Point Group C2h

Orientation yz

Aliases 2,7-di(pyridin-3-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
6,13-dipyridin-3-yl-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Atoms

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Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1832 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM