7,18-Bis(3,5-dimethylphenyl)-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 (C40H26N2O4) - #2314

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 -0.427 eV
LUMO+2 A 0 -0.680 eV
LUMO+1 A 0 -0.832 eV
LUMO ● A 0 -2.640 eV
HOMO ● A 2 -7.318 eV
HOMO-1 A 2 -8.110 eV
HOMO-2 A 2 -8.118 eV
HOMO-3 A 2 -8.352 eV
HOMO-4 A 2 -8.354 eV
HOMO-5 A 2 -9.036 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -53060.12

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 07:21:20

Added 2026-09-15 10:44:09

Legacy ID None

System

Full Name 7,18-Bis(3,5-dimethylphenyl)-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 CID62555

Formula C40H26N2O4

Mass 598.7 u

Point Group C1

Orientation xz

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
2314 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM