Benzimidazo[2,1-a]isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8(2H)-trione (C30H13N3O3) - #1911

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 -0.541 eV
LUMO+2 A" 0 -0.847 eV
LUMO+1 A" 0 -1.063 eV
LUMO ● A" 0 -2.807 eV
HOMO ● A" 2 -7.227 eV
HOMO-1 A" 2 -8.172 eV
HOMO-2 A" 2 -8.287 eV
HOMO-3 A" 2 -9.169 eV
HOMO-4 A" 2 -9.326 eV
HOMO-5 A" 2 -9.452 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41922.45

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 13:51:28

Added 2026-09-14 07:59:46

Legacy ID None

System

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

Short Name CID333495

PubChem CID 333495

Formula C30H13N3O3

Mass 463.5 u

Point Group Cs

Orientation yx

Aliases 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
[1,3]Benzimidazo[2,1-a]isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8(2H)-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
1911 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM