7,18-Bis(2,4-difluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (C36H14F4N2O4) - #2304

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 -0.609 eV
LUMO+2 A' 0 -0.915 eV
LUMO+1 A" 0 -1.040 eV
LUMO ● A' 0 -2.846 eV
HOMO ● A" 2 -7.522 eV
HOMO-1 A" 2 -8.681 eV
HOMO-2 A' 2 -8.684 eV
HOMO-3 A' 2 -9.080 eV
HOMO-4 A" 2 -9.084 eV
HOMO-5 A" 2 -9.230 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -59586.11

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 06:39:18

Added 2026-09-15 10:32:08

Legacy ID None

System

Full Name 7,18-Bis(2,4-difluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Short Name CID58660864

Formula C36H14F4N2O4

Mass 614.5 u

Point Group Cs

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
2304 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM