Anthra[2'',1'',9'':4,5,6;6'',5'',10'':4',5',6']diisoquino[2,1-a:2',1'-a']diperimidine-12,25-dione (C44H20N4O2) - #2256

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 -0.305 eV
LUMO+2 Au 0 -0.817 eV
LUMO+1 Au 0 -1.037 eV
LUMO ● Ag 0 -2.572 eV
HOMO ● Au 2 -6.488 eV
HOMO-1 Ag 2 -6.797 eV
HOMO-2 Au 2 -7.418 eV
HOMO-3 Ag 2 -8.395 eV
HOMO-4 Au 2 -8.396 eV
HOMO-5 Ag 2 -8.727 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -55994.05

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 10:00:15

Added 2026-09-15 09:46:17

Legacy ID None

System

Full Name Anthra[2'',1'',9'':4,5,6;6'',5'',10'':4',5',6']diisoquino[2,1-a:2',1'-a']diperimidine-12,25-dione

Short Name CID15440738

PubChem CID 15440738

Formula C44H20N4O2

Mass 636.7 u

Point Group Ci

Orientation xy

Aliases 7,17,28,38-tetrazatridecacyclo[24.16.2.2^{2,5}.1^{8,12}.1^{29,33}.0^{3,22}.0^{4,19}.0^{6,17}.0^{23,43}.0^{27,38}.0^{40,44}.0^{16,46}.0^{37,45}]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione
Perimidino[1''',2''':2'',3'']isoquinolino[4'',5'',6'':6',5',10']anthra[2',1',9':4,5,6]isoquinolino[2,3-a]perimidine-12,25-dione

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
2256 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM