2,9-Bis(4-methylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone (C38H22N2O4) - #2140

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 B1 0 -0.444 eV
LUMO+2 B1 0 -0.702 eV
LUMO+1 A2 0 -0.851 eV
LUMO ● B1 0 -2.658 eV
HOMO ● A2 2 -7.339 eV
HOMO-1 A1 2 -8.296 eV
HOMO-2 B2 2 -8.296 eV
HOMO-3 B1 2 -8.595 eV
HOMO-4 A2 2 -8.602 eV
HOMO-5 A2 2 -9.053 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50920.90

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 01:47:55

Added 2026-09-15 08:01:06

Legacy ID None

System

Full Name 2,9-Bis(4-methylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone

Short Name CID122580

PubChem CID 122580

Formula C38H22N2O4

Mass 570.6 u

Point Group C2v

Orientation yz

Aliases 2,9-Bis(4-methylphenyl)isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone
2,9-Bis(p-tolyl)anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
7,18-bis(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(4-methylphenyl)-
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(4-methylphenyl)-

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
2140 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM