11,22-Difluoro-7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (C36H16F2N2O4) - #2328

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.385 eV
LUMO+2 A 0 -0.928 eV
LUMO+1 A 0 -1.117 eV
LUMO ● B 0 -2.745 eV
HOMO ● A 2 -7.488 eV
HOMO-1 B 2 -8.736 eV
HOMO-2 A 2 -8.737 eV
HOMO-3 B 2 -8.752 eV
HOMO-4 A 2 -8.758 eV
HOMO-5 B 2 -9.123 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -54183.71

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 03:42:48

Added 2026-09-15 10:57:28

Legacy ID None

System

Full Name 11,22-Difluoro-7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

Short Name CID89326724

Formula C36H16F2N2O4

Mass 578.5 u

Point Group C2

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
2328 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM