4,11-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (C20H10Cl2N2O2) - excitons of #1792

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.167 3.317 eV
▸ S2 Bg 0.000 3.837 eV
▸ S3 Au 0.000 3.876 eV
▸ S4 Ag 0.000 4.138 eV
▸ S5 Bu 0.190 4.373 eV
▸ S6 Ag 0.000 4.702 eV
▸ S7 Bu 0.372 4.891 eV
▸ S8 Ag 0.000 5.106 eV
▸ S9 Bu 2.382 5.188 eV
▸ S10 Bu 0.047 5.276 eV
▸ S11 Bu 0.050 5.523 eV
▸ S12 Ag 0.000 5.532 eV
▸ S13 Ag 0.000 5.789 eV
▸ S14 Bu 0.006 5.863 eV
▸ S15 Au 0.000 5.927 eV
▸ S16 Bg 0.000 5.933 eV
▸ S17 Au 0.002 6.130 eV
▸ S18 Bg 0.000 6.136 eV
▸ S19 Ag 0.000 6.144 eV
▸ S20 Bu 0.044 6.185 eV
▸ S21 Au 0.000 6.378 eV
▸ S22 Au 0.000 6.384 eV
▸ S23 Bg 0.000 6.386 eV
▸ S24 Ag 0.000 6.418 eV
▸ S25 Bu 0.610 6.421 eV
▸ S26 Bg 0.000 6.476 eV
▸ S27 Bu 0.130 6.495 eV
▸ S28 Ag 0.000 6.641 eV
▸ S29 Bu 0.181 6.779 eV
▸ S30 Ag 0.000 6.782 eV
▸ S31 Ag 0.000 6.934 eV
▸ S32 Au 0.000 6.943 eV
▸ S33 Bg 0.000 6.996 eV
▸ S34 Bu 0.224 7.047 eV
▸ S35 Au 0.000 7.099 eV
▸ S36 Ag 0.000 7.123 eV
▸ S37 Bg 0.000 7.171 eV
▸ S38 Au 0.001 7.182 eV
▸ S39 Bg 0.000 7.201 eV
▸ S40 Bg 0.000 7.215 eV
▸ S41 Ag 0.000 7.237 eV
▸ S42 Bu 0.183 7.243 eV
▸ S43 Au 0.000 7.274 eV
▸ S44 Ag 0.000 7.338 eV
▸ S45 Bu 0.154 7.430 eV
▸ S46 Au 0.002 7.430 eV
▸ S47 Bg 0.000 7.441 eV
▸ S48 Au 0.001 7.465 eV
▸ S49 Bg 0.000 7.488 eV
▸ S50 Ag 0.000 7.541 eV
▸ S51 Au 0.001 7.580 eV
▸ S52 Bu 0.007 7.613 eV
▸ S53 Bu 0.017 7.668 eV
▸ S54 Ag 0.000 7.706 eV
▸ S55 Bg 0.000 7.706 eV
▸ S56 Bg 0.000 7.760 eV
▸ S57 Au 0.003 7.768 eV
▸ S58 Au 0.004 7.775 eV
▸ S59 Au 0.006 7.836 eV
▸ S60 Ag 0.000 7.844 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -53013.19

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:58:49

Legacy ID None

System

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

Short Name 4,11-dichloroquinacridone

Formula C20H10Cl2N2O2

Mass 381.2 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
1792 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM