21-Oxadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18(30),19(23),24(29),25,27,34-hexadecaene-20,22-dione (C34H14O3) - #1843

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 A2 0 -0.395 eV
LUMO+2 B1 0 -0.780 eV
LUMO+1 B1 0 -1.591 eV
LUMO ● A2 0 -1.860 eV
HOMO ● A2 2 -6.948 eV
HOMO-1 B1 2 -7.590 eV
HOMO-2 A2 2 -7.944 eV
HOMO-3 B1 2 -8.764 eV
HOMO-4 A2 2 -8.961 eV
HOMO-5 B1 2 -9.308 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41616.16

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:23:47

Legacy ID None

System

Full Name 21-Oxadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18(30),19(23),24(29),25,27,34-hexadecaene-20,22-dione

Short Name CID129630063

Formula C34H14O3

Mass 470.5 u

Point Group C2v

Orientation zy

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
1843 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM