8-Nitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6(11),7,9,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione (C34H15NO4) - #2130

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A" 0 -0.778 eV
LUMO+2 A" 0 -1.025 eV
LUMO+1 A" 0 -1.756 eV
LUMO ● A" 0 -2.770 eV
HOMO ● A" 2 -7.013 eV
HOMO-1 A" 2 -8.488 eV
HOMO-2 A" 2 -8.704 eV
HOMO-3 A" 2 -8.906 eV
HOMO-4 A' 2 -9.015 eV
HOMO-5 A" 2 -9.048 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -45165.95

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 17:32:36

Added 2026-09-15 07:51:46

Legacy ID None

System

Full Name 8-Nitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6(11),7,9,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione

Short Name CID105263

Formula C34H15NO4

Mass 501.5 u

Point Group Cs

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
2130 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM