6,13-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (C20H10Cl2N2O2) - excitons of #1960

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.190 3.196 eV
▸ S2 Au 0.000 3.627 eV
▸ S3 Bg 0.000 3.717 eV
▸ S4 Ag 0.000 4.141 eV
▸ S5 Bu 0.275 4.290 eV
▸ S6 Ag 0.000 4.644 eV
▸ S7 Bu 0.037 4.828 eV
▸ S8 Bu 1.668 5.081 eV
▸ S9 Ag 0.000 5.138 eV
▸ S10 Bu 0.656 5.224 eV
▸ S11 Bu 0.178 5.440 eV
▸ S12 Ag 0.000 5.553 eV
▸ S13 Au 0.000 5.625 eV
▸ S14 Bg 0.000 5.684 eV
▸ S15 Bg 0.000 5.721 eV
▸ S16 Ag 0.000 5.735 eV
▸ S17 Bu 0.006 5.798 eV
▸ S18 Au 0.000 6.014 eV
▸ S19 Ag 0.000 6.085 eV
▸ S20 Bu 0.025 6.101 eV
▸ S21 Bg 0.000 6.204 eV
▸ S22 Au 0.000 6.240 eV
▸ S23 Ag 0.000 6.286 eV
▸ S24 Bu 0.346 6.397 eV
▸ S25 Bg 0.000 6.457 eV
▸ S26 Au 0.000 6.460 eV
▸ S27 Bg 0.000 6.497 eV
▸ S28 Bu 0.522 6.598 eV
▸ S29 Ag 0.000 6.615 eV
▸ S30 Au 0.000 6.624 eV
▸ S31 Bu 0.034 6.673 eV
▸ S32 Ag 0.000 6.717 eV
▸ S33 Ag 0.000 6.803 eV
▸ S34 Bg 0.000 6.894 eV
▸ S35 Au 0.000 6.923 eV
▸ S36 Bg 0.000 6.941 eV
▸ S37 Bu 0.163 7.051 eV
▸ S38 Ag 0.000 7.056 eV
▸ S39 Au 0.000 7.123 eV
▸ S40 Ag 0.000 7.192 eV
▸ S41 Bg 0.000 7.214 eV
▸ S42 Bg 0.000 7.227 eV
▸ S43 Au 0.006 7.253 eV
▸ S44 Bu 0.325 7.254 eV
▸ S45 Bg 0.000 7.261 eV
▸ S46 Ag 0.000 7.274 eV
▸ S47 Au 0.002 7.294 eV
▸ S48 Bu 0.071 7.327 eV
▸ S49 Bu 0.107 7.348 eV
▸ S50 Ag 0.000 7.384 eV
▸ S51 Au 0.000 7.449 eV
▸ S52 Bg 0.000 7.494 eV
▸ S53 Au 0.005 7.510 eV
▸ S54 Ag 0.000 7.519 eV
▸ S55 Bu 0.091 7.539 eV
▸ S56 Au 0.000 7.574 eV
▸ S57 Ag 0.000 7.575 eV
▸ S58 Bu 0.013 7.674 eV
▸ S59 Bg 0.000 7.680 eV
▸ S60 Au 0.000 7.739 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -53012.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:21:09

Legacy ID None

System

Full Name 6,13-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione

Short Name CID56842367

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
1960 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM