18,19,20,21-Tetrafluoro-2,15,24,36,37,38-hexazanonacyclo[23.10.1.13,14.116,23.04,13.06,11.017,22.026,35.028,33]octatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene (C32H14F4N6) - #2111

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 -0.670 eV
LUMO+2 A 0 -1.018 eV
LUMO+1 A 0 -1.640 eV
LUMO ● A 0 -2.033 eV
HOMO ● A 2 -6.131 eV
HOMO-1 A 2 -7.922 eV
HOMO-2 A 2 -8.198 eV
HOMO-3 A 2 -8.335 eV
HOMO-4 A 2 -8.582 eV
HOMO-5 A 2 -8.790 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -53204.85

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 00:11:07

Added 2026-09-15 07:35:23

Legacy ID None

System

Full Name 18,19,20,21-Tetrafluoro-2,15,24,36,37,38-hexazanonacyclo[23.10.1.13,14.116,23.04,13.06,11.017,22.026,35.028,33]octatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene

Short Name CID100940440

Formula C32H14F4N6

Mass 558.5 u

Point Group C1

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
2111 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM