6,13-Bis(2-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (C26H12F2N2O4) - #1850

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 Au 0 0.127 eV
LUMO+2 Ag 0 -0.364 eV
LUMO+1 Au 0 -0.708 eV
LUMO ● Ag 0 -2.555 eV
HOMO ● Au 2 -8.599 eV
HOMO-1 Ag 2 -8.691 eV
HOMO-2 Au 2 -8.709 eV
HOMO-3 Ag 2 -9.067 eV
HOMO-4 Au 2 -9.071 eV
HOMO-5 Au 2 -9.350 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43749.60

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:27:45

Legacy ID None

System

Full Name 6,13-Bis(2-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

Short Name CID1342481

Formula C26H12F2N2O4

Mass 454.4 u

Point Group Ci

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
1850 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM