19-Azadecacyclo[20.11.1.14,8.02,20.03,18.05,33.010,15.023,28.030,34.016,35]pentatriaconta-1(33),2(20),3(18),4,6,8(35),10,12,14,16,21,23,25,27,30(34),31-hexadecaene-9,29-dione (C34H15NO2) - #1907

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 B1 0 0.001 eV
LUMO+2 B1 0 -0.522 eV
LUMO+1 A2 0 -0.934 eV
LUMO ● B1 0 -2.284 eV
HOMO ● A2 2 -6.632 eV
HOMO-1 B1 2 -7.807 eV
HOMO-2 B1 2 -8.275 eV
HOMO-3 A2 2 -8.279 eV
HOMO-4 A2 2 -8.735 eV
HOMO-5 A1 2 -8.761 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41073.75

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:57:24

Legacy ID None

System

Full Name 19-Azadecacyclo[20.11.1.14,8.02,20.03,18.05,33.010,15.023,28.030,34.016,35]pentatriaconta-1(33),2(20),3(18),4,6,8(35),10,12,14,16,21,23,25,27,30(34),31-hexadecaene-9,29-dione

Short Name CID3085534

Formula C34H15NO2

Mass 469.5 u

Point Group C2v

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
1907 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM