11,26-Difluoro-7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone (C36H16F2N2O4) - #2327

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 B 0 -0.396 eV
LUMO+2 B 0 -0.954 eV
LUMO+1 A 0 -1.089 eV
LUMO ● A 0 -2.750 eV
HOMO ● A 2 -7.486 eV
HOMO-1 B 2 -8.650 eV
HOMO-2 A 2 -8.678 eV
HOMO-3 B 2 -8.822 eV
HOMO-4 A 2 -8.831 eV
HOMO-5 B 2 -9.125 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -54183.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 03:43:00

Added 2026-09-15 10:56:30

Legacy ID None

System

Full Name 11,26-Difluoro-7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone

Short Name CID89326722

Formula C36H16F2N2O4

Mass 578.5 u

Point Group C2

Orientation zx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
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Atoms

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Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2327 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM