2,9-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (C20H10Cl2N2O2) - excitons of #1987

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.151 3.269 eV
▸ S2 Bg 0.000 3.842 eV
▸ S3 Au 0.000 3.883 eV
▸ S4 Ag 0.000 4.035 eV
▸ S5 Bu 0.131 4.318 eV
▸ S6 Ag 0.000 4.617 eV
▸ S7 Bu 0.999 4.823 eV
▸ S8 Bu 1.898 5.153 eV
▸ S9 Ag 0.000 5.205 eV
▸ S10 Bu 0.015 5.387 eV
▸ S11 Bu 0.390 5.481 eV
▸ S12 Ag 0.000 5.538 eV
▸ S13 Ag 0.000 5.734 eV
▸ S14 Bu 0.063 5.780 eV
▸ S15 Au 0.001 5.815 eV
▸ S16 Bg 0.000 5.930 eV
▸ S17 Au 0.000 5.935 eV
▸ S18 Bg 0.000 5.942 eV
▸ S19 Bu 0.028 6.060 eV
▸ S20 Ag 0.000 6.082 eV
▸ S21 Ag 0.000 6.407 eV
▸ S22 Bg 0.000 6.417 eV
▸ S23 Au 0.000 6.418 eV
▸ S24 Au 0.000 6.424 eV
▸ S25 Bg 0.000 6.437 eV
▸ S26 Bu 0.049 6.496 eV
▸ S27 Bu 0.431 6.574 eV
▸ S28 Ag 0.000 6.610 eV
▸ S29 Bu 0.272 6.727 eV
▸ S30 Au 0.001 6.728 eV
▸ S31 Bg 0.000 6.740 eV
▸ S32 Ag 0.000 6.820 eV
▸ S33 Ag 0.000 6.864 eV
▸ S34 Ag 0.000 6.953 eV
▸ S35 Au 0.000 6.972 eV
▸ S36 Bg 0.000 6.978 eV
▸ S37 Bu 0.368 7.035 eV
▸ S38 Bg 0.000 7.043 eV
▸ S39 Bu 0.375 7.100 eV
▸ S40 Ag 0.000 7.108 eV
▸ S41 Au 0.000 7.137 eV
▸ S42 Ag 0.000 7.242 eV
▸ S43 Bu 0.003 7.302 eV
▸ S44 Au 0.004 7.306 eV
▸ S45 Bg 0.000 7.311 eV
▸ S46 Au 0.007 7.438 eV
▸ S47 Bg 0.000 7.447 eV
▸ S48 Au 0.001 7.465 eV
▸ S49 Ag 0.000 7.492 eV
▸ S50 Bg 0.000 7.498 eV
▸ S51 Bu 0.025 7.506 eV
▸ S52 Bg 0.000 7.539 eV
▸ S53 Au 0.003 7.563 eV
▸ S54 Bu 0.044 7.602 eV
▸ S55 Au 0.001 7.643 eV
▸ S56 Ag 0.000 7.666 eV
▸ S57 Bg 0.000 7.714 eV
▸ S58 Au 0.000 7.720 eV
▸ S59 Ag 0.000 7.748 eV
▸ S60 Au 0.000 7.790 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -53013.16

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:33:59

Legacy ID None

System

Full Name 2,9-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione

Short Name CID76530

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
1987 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM