6-Nitrohexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2(7),3,5,8(21),9,11(20),12,14(19),15,17-undecaene (C22H11NO2) - #1171

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 A 0 0.259 eV
LUMO+2 A 0 -0.157 eV
LUMO+1 A 0 -1.204 eV
LUMO ● A 0 -1.650 eV
HOMO ● A 2 -7.149 eV
HOMO-1 A 2 -7.997 eV
HOMO-2 A 2 -8.047 eV
HOMO-3 A 2 -9.036 eV
HOMO-4 A 2 -9.492 eV
HOMO-5 A 2 -9.971 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28562.85

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:32:28

Legacy ID None

System

Full Name 6-Nitrohexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2(7),3,5,8(21),9,11(20),12,14(19),15,17-undecaene

Short Name 12-nitroindeno(1,2,3-cd)pyrene

Formula C22H11NO2

Mass 321.3 u

Point Group C1

Orientation xy

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
1171 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM