22,27-Difluoro-5-azaheptacyclo[16.12.0.02,15.03,12.04,9.019,24.025,30]triaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20,22,24,26,28-pentadecaene (C29H15F2N) - #1893

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A 0 -0.013 eV
LUMO+2 A 0 -0.286 eV
LUMO+1 A 0 -0.580 eV
LUMO ● A 0 -0.917 eV
HOMO ● A 2 -6.992 eV
HOMO-1 A 2 -7.328 eV
HOMO-2 A 2 -7.882 eV
HOMO-3 A 2 -8.050 eV
HOMO-4 A 2 -8.483 eV
HOMO-5 A 2 -8.719 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37228.65

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:50:02

Legacy ID None

System

Full Name 22,27-Difluoro-5-azaheptacyclo[16.12.0.02,15.03,12.04,9.019,24.025,30]triaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20,22,24,26,28-pentadecaene

Short Name CID176729855

Formula C29H15F2N

Mass 415.4 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
1893 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM