7,18-Bis(5-chloro-2-methylphenyl)-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 (C38H20Cl2N2O4) - #2131

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 A' 0 -0.613 eV
LUMO+2 A' 0 -0.895 eV
LUMO+1 A" 0 -1.043 eV
LUMO ● A' 0 -2.845 eV
HOMO ● A" 2 -7.519 eV
HOMO-1 A' 2 -8.196 eV
HOMO-2 A" 2 -8.197 eV
HOMO-3 A' 2 -8.919 eV
HOMO-4 A" 2 -8.924 eV
HOMO-5 A" 2 -9.228 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -75935.34

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 11:09:18

Added 2026-09-15 07:52:36

Legacy ID None

System

Full Name 7,18-Bis(5-chloro-2-methylphenyl)-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 CID106682

Formula C38H20Cl2N2O4

Mass 639.5 u

Point Group Cs

Orientation zx

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
2131 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM