37,38,39,40-Tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (C36H22N4) - #2375

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 Au 0 0.298 eV
LUMO+2 B1u 0 0.157 eV
LUMO+1 B3g 0 -1.598 eV
LUMO ● B2g 0 -1.769 eV
HOMO ● Au 2 -5.773 eV
HOMO-1 B1u 2 -6.692 eV
HOMO-2 B3g 2 -7.986 eV
HOMO-3 B1u 2 -8.104 eV
HOMO-4 B2g 2 -8.185 eV
HOMO-5 B3g 2 -8.397 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43635.53

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 17:55:39

Added 2026-09-15 11:42:08

Legacy ID None

System

Full Name 37,38,39,40-Tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

Short Name tetrabenzoporphine

Formula C36H22N4

Mass 510.6 u

Point Group D2h

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
2375 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM