4,11-Dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (C22H16N2O2) - excitons of #1486

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.162 3.331 eV
▸ S2 Bg 0.000 3.854 eV
▸ S3 Au 0.000 3.895 eV
▸ S4 Ag 0.000 4.170 eV
▸ S5 Bu 0.156 4.390 eV
▸ S6 Ag 0.000 4.744 eV
▸ S7 Bu 0.476 4.949 eV
▸ S8 Ag 0.000 5.116 eV
▸ S9 Bu 2.341 5.184 eV
▸ S10 Bu 0.062 5.312 eV
▸ S11 Bu 0.002 5.540 eV
▸ S12 Ag 0.000 5.565 eV
▸ S13 Au 0.000 5.778 eV
▸ S14 Ag 0.000 5.838 eV
▸ S15 Bg 0.000 5.871 eV
▸ S16 Bu 0.026 5.906 eV
▸ S17 Au 0.000 5.964 eV
▸ S18 Bg 0.000 5.971 eV
▸ S19 Ag 0.000 6.157 eV
▸ S20 Bu 0.073 6.204 eV
▸ S21 Au 0.000 6.405 eV
▸ S22 Bg 0.000 6.408 eV
▸ S23 Bu 0.611 6.487 eV
▸ S24 Ag 0.000 6.519 eV
▸ S25 Bu 0.078 6.574 eV
▸ S26 Ag 0.000 6.713 eV
▸ S27 Bu 0.190 6.830 eV
▸ S28 Ag 0.000 6.885 eV
▸ S29 Ag 0.000 6.963 eV
▸ S30 Bg 0.000 7.024 eV
▸ S31 Au 0.001 7.060 eV
▸ S32 Bu 0.206 7.061 eV
▸ S33 Au 0.000 7.069 eV
▸ S34 Au 0.000 7.101 eV
▸ S35 Bg 0.000 7.114 eV
▸ S36 Bg 0.000 7.166 eV
▸ S37 Ag 0.000 7.175 eV
▸ S38 Ag 0.000 7.238 eV
▸ S39 Au 0.006 7.265 eV
▸ S40 Bg 0.000 7.267 eV
▸ S41 Bu 0.216 7.268 eV
▸ S42 Bg 0.000 7.278 eV
▸ S43 Ag 0.000 7.408 eV
▸ S44 Au 0.000 7.424 eV
▸ S45 Au 0.007 7.439 eV
▸ S46 Bg 0.000 7.491 eV
▸ S47 Au 0.000 7.512 eV
▸ S48 Bg 0.000 7.534 eV
▸ S49 Bu 0.110 7.541 eV
▸ S50 Au 0.000 7.570 eV
▸ S51 Ag 0.000 7.581 eV
▸ S52 Au 0.002 7.618 eV
▸ S53 Bu 0.017 7.663 eV
▸ S54 Bg 0.000 7.680 eV
▸ S55 Bg 0.000 7.710 eV
▸ S56 Au 0.000 7.858 eV
▸ S57 Ag 0.000 7.864 eV
▸ S58 Bu 0.017 7.930 eV
▸ S59 Bg 0.000 7.974 eV
▸ S60 Bu 0.282 7.977 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30137.94

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:35:08

Legacy ID None

System

Full Name 4,11-Dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione

Short Name CID13750350

Formula C22H16N2O2

Mass 340.4 u

Point Group C2h

Orientation xy

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
1486 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM