(2E)-6-([1,4]benzoxazino[2,3-b]phenoxazin-3-yl)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one (C34H18N4O4) - #2258

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 0.117 eV
LUMO+2 A 0 -0.465 eV
LUMO+1 A 0 -1.856 eV
LUMO ● A 0 -2.151 eV
HOMO ● A 2 -6.717 eV
HOMO-1 A 2 -6.866 eV
HOMO-2 A 2 -7.937 eV
HOMO-3 A 2 -8.104 eV
HOMO-4 A 2 -8.457 eV
HOMO-5 A 2 -8.765 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -49684.82

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 22:27:07

Added 2026-09-15 09:48:00

Legacy ID None

System

Full Name (2E)-6-([1,4]benzoxazino[2,3-b]phenoxazin-3-yl)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one

Short Name CID159449380

Formula C34H18N4O4

Mass 546.5 u

Point Group C1

Orientation xz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

Detector

Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2258 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM