6,13-Dipyridin-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (C24H12N4O4) - excitons of #1832

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.598 3.982 eV
▸ S2 Ag 0.000 4.035 eV
▸ S3 Au 0.050 4.161 eV
▸ S4 Bu 0.001 4.168 eV
▸ S5 Bg 0.000 4.424 eV
▸ S6 Au 0.005 4.601 eV
▸ S7 Bg 0.000 4.673 eV
▸ S8 Ag 0.000 4.742 eV
▸ S9 Bu 0.000 4.746 eV
▸ S10 Au 0.031 4.807 eV
▸ S11 Bg 0.000 5.141 eV
▸ S12 Au 0.011 5.145 eV
▸ S13 Bg 0.000 5.263 eV
▸ S14 Bg 0.000 5.377 eV
▸ S15 Au 0.007 5.392 eV
▸ S16 Au 0.000 5.407 eV
▸ S17 Bg 0.000 5.407 eV
▸ S18 Ag 0.000 5.542 eV
▸ S19 Bu 0.000 5.547 eV
▸ S20 Bg 0.000 5.653 eV
▸ S21 Bu 0.126 5.749 eV
▸ S22 Ag 0.000 5.753 eV
▸ S23 Ag 0.000 5.803 eV
▸ S24 Bg 0.000 6.100 eV
▸ S25 Au 0.829 6.136 eV
▸ S26 Ag 0.000 6.214 eV
▸ S27 Au 0.002 6.235 eV
▸ S28 Ag 0.000 6.358 eV
▸ S29 Bu 0.053 6.364 eV
▸ S30 Bg 0.000 6.451 eV
▸ S31 Ag 0.000 6.458 eV
▸ S32 Au 0.001 6.464 eV
▸ S33 Bu 0.122 6.504 eV
▸ S34 Ag 0.000 6.557 eV
▸ S35 Bu 0.526 6.631 eV
▸ S36 Ag 0.000 6.710 eV
▸ S37 Bu 0.033 6.713 eV
▸ S38 Bg 0.000 6.738 eV
▸ S39 Ag 0.000 6.753 eV
▸ S40 Bu 0.036 6.878 eV
▸ S41 Au 0.000 6.913 eV
▸ S42 Ag 0.000 6.918 eV
▸ S43 Bg 0.000 6.972 eV
▸ S44 Bu 0.000 7.019 eV
▸ S45 Ag 0.000 7.062 eV
▸ S46 Bg 0.000 7.073 eV
▸ S47 Ag 0.000 7.142 eV
▸ S48 Au 0.025 7.159 eV
▸ S49 Bg 0.000 7.160 eV
▸ S50 Au 0.005 7.168 eV
▸ S51 Bg 0.000 7.171 eV
▸ S52 Bu 0.044 7.192 eV
▸ S53 Au 0.090 7.223 eV
▸ S54 Ag 0.000 7.235 eV
▸ S55 Bu 0.005 7.235 eV
▸ S56 Ag 0.000 7.253 eV
▸ S57 Au 0.006 7.253 eV
▸ S58 Bu 1.282 7.265 eV
▸ S59 Bg 0.000 7.265 eV
▸ S60 Ag 0.000 7.282 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39220.71

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:18:30

Legacy ID None

System

Full Name 6,13-Dipyridin-3-yl-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 CID12073701

Formula C24H12N4O4

Mass 420.4 u

Point Group C2h

Orientation yz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

ID XC Functional Basis Set Code Charge Spin Casida Legacy
1832 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM