7,18-Bis(3-fluorophenyl)-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 (C36H16F2N2O4) - #2307

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 -0.592 eV
LUMO+2 Bu 0 -0.870 eV
LUMO+1 Au 0 -1.016 eV
LUMO ● Bg 0 -2.820 eV
HOMO ● Au 2 -7.497 eV
HOMO-1 Bg 2 -8.595 eV
HOMO-2 Au 2 -8.601 eV
HOMO-3 Bg 2 -8.988 eV
HOMO-4 Au 2 -8.990 eV
HOMO-5 Ag 2 -9.206 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -54183.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 02:12:34

Added 2026-09-15 10:35:14

Legacy ID None

System

Full Name 7,18-Bis(3-fluorophenyl)-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 CID58660872

Formula C36H16F2N2O4

Mass 578.5 u

Point Group C2h

Orientation yz

Geometry

Substrate

Light

Energy Mode
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Broadening
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ID XC Functional Basis Set Code Charge Spin Casida Legacy
2307 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM