7,18-Bis(2,6-difluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene (C34H14F4N4) - #2287

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 Bu 0 -0.098 eV
LUMO+2 Ag 0 -0.679 eV
LUMO+1 Bu 0 -0.971 eV
LUMO ● Au 0 -2.299 eV
HOMO ● Ag 2 -7.458 eV
HOMO-1 Bg 2 -8.060 eV
HOMO-2 Au 2 -8.492 eV
HOMO-3 Ag 2 -8.492 eV
HOMO-4 Bu 2 -8.628 eV
HOMO-5 Bg 2 -8.807 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -52301.74

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 23:30:17

Added 2026-09-15 10:19:26

Legacy ID None

System

Full Name 7,18-Bis(2,6-difluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene

Short Name CID51032294

Formula C34H14F4N4

Mass 554.5 u

Point Group C2h

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
2287 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM