2-Methylbenzimidazo[2,1-a]isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8(2H)-trione (C31H15N3O3) - #1912

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 A 0 -0.479 eV
LUMO+2 A 0 -0.781 eV
LUMO+1 A 0 -1.004 eV
LUMO ● A 0 -2.746 eV
HOMO ● A 2 -7.169 eV
HOMO-1 A 2 -8.125 eV
HOMO-2 A 2 -8.254 eV
HOMO-3 A 2 -9.095 eV
HOMO-4 A 2 -9.249 eV
HOMO-5 A 2 -9.362 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -42991.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 15:36:01

Added 2026-09-14 08:00:25

Legacy ID None

System

Full Name 2-Methylbenzimidazo[2,1-a]isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8(2H)-trione

Short Name CID333496

PubChem CID 333496

Formula C31H15N3O3

Mass 477.5 u

Point Group C1

Orientation xy

Aliases 2-Methyl[1,3]benzimidazo[2,1-a]isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8(2H)-trione
7-methyl-7,18,25-triazanonacyclo[14.13.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,30}.0^{17,25}.0^{19,24}.0^{27,31}]tritriaconta-1(29),2(33),3(12),4(9),5(32),10,13(30),14,16(31),17,19,21,23,27-tetradecaene-6,8,26-trione

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
1912 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM