(2Z)-1-deuterio-2-(1-deuterio-3-oxoindol-2-ylidene)indol-3-one (C16H10N2O2) - #1620

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B 0 0.829 eV
LUMO+2 A 0 0.710 eV
LUMO+1 B 0 -0.210 eV
LUMO ● A 0 -1.689 eV
HOMO ● B 2 -7.141 eV
HOMO-1 A 2 -8.074 eV
HOMO-2 B 2 -8.388 eV
HOMO-3 B 2 -8.930 eV
HOMO-4 A 2 -8.958 eV
HOMO-5 A 2 -9.138 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23816.82

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:07:55

Legacy ID None

System

Full Name (2Z)-1-deuterio-2-(1-deuterio-3-oxoindol-2-ylidene)indol-3-one

Short Name N,N'-di-deuteroindigo

Formula C16H10N2O2

Mass 262.3 u

Point Group C2

Orientation yz

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
1620 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM