9-Methyl-1H-isochromeno[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetraone (C25H11NO5) - #1909

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 -0.716 eV
LUMO+2 A' 0 -1.053 eV
LUMO+1 A" 0 -1.119 eV
LUMO ● A" 0 -2.945 eV
HOMO ● A" 2 -7.630 eV
HOMO-1 A' 2 -9.311 eV
HOMO-2 A' 2 -9.483 eV
HOMO-3 A" 2 -9.559 eV
HOMO-4 A" 2 -9.582 eV
HOMO-5 A' 2 -9.589 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37820.03

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 08:15:45

Added 2026-09-14 07:58:38

Legacy ID None

System

Full Name 9-Methyl-1H-isochromeno[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetraone

Short Name CID333490

PubChem CID 333490

Formula C25H11NO5

Mass 405.4 u

Point Group Cs

Orientation yz

Aliases 18-methyl-7-oxa-18-azaheptacyclo[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
9-Methyl-1H-[2]benzopyrano[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetrone

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
1909 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM