2,9-Dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (C22H16N2O2) - excitons of #1546

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.158 3.283 eV
▸ S2 Bg 0.000 3.859 eV
▸ S3 Au 0.000 3.901 eV
▸ S4 Ag 0.000 4.092 eV
▸ S5 Bu 0.116 4.349 eV
▸ S6 Ag 0.000 4.657 eV
▸ S7 Bu 0.722 4.927 eV
▸ S8 Bu 2.327 5.160 eV
▸ S9 Ag 0.000 5.205 eV
▸ S10 Bu 0.063 5.389 eV
▸ S11 Bu 0.126 5.487 eV
▸ S12 Ag 0.000 5.563 eV
▸ S13 Au 0.001 5.746 eV
▸ S14 Ag 0.000 5.793 eV
▸ S15 Bu 0.061 5.840 eV
▸ S16 Bg 0.000 5.871 eV
▸ S17 Au 0.000 5.947 eV
▸ S18 Bg 0.000 5.954 eV
▸ S19 Bu 0.034 6.086 eV
▸ S20 Ag 0.000 6.155 eV
▸ S21 Au 0.000 6.465 eV
▸ S22 Bg 0.000 6.467 eV
▸ S23 Ag 0.000 6.472 eV
▸ S24 Bu 0.458 6.553 eV
▸ S25 Bu 0.082 6.598 eV
▸ S26 Ag 0.000 6.746 eV
▸ S27 Ag 0.000 6.772 eV
▸ S28 Bu 0.287 6.824 eV
▸ S29 Bg 0.000 6.923 eV
▸ S30 Au 0.001 6.959 eV
▸ S31 Ag 0.000 6.988 eV
▸ S32 Au 0.000 7.005 eV
▸ S33 Bg 0.000 7.012 eV
▸ S34 Bg 0.000 7.030 eV
▸ S35 Ag 0.000 7.034 eV
▸ S36 Au 0.001 7.068 eV
▸ S37 Bu 0.265 7.112 eV
▸ S38 Bg 0.000 7.204 eV
▸ S39 Ag 0.000 7.213 eV
▸ S40 Bu 0.380 7.221 eV
▸ S41 Bg 0.000 7.258 eV
▸ S42 Au 0.005 7.261 eV
▸ S43 Au 0.005 7.311 eV
▸ S44 Ag 0.000 7.366 eV
▸ S45 Au 0.002 7.385 eV
▸ S46 Au 0.000 7.482 eV
▸ S47 Bg 0.000 7.485 eV
▸ S48 Bg 0.000 7.512 eV
▸ S49 Au 0.000 7.556 eV
▸ S50 Bu 0.018 7.561 eV
▸ S51 Bu 0.025 7.585 eV
▸ S52 Ag 0.000 7.592 eV
▸ S53 Au 0.003 7.623 eV
▸ S54 Bg 0.000 7.676 eV
▸ S55 Bg 0.000 7.793 eV
▸ S56 Bu 0.250 7.816 eV
▸ S57 Ag 0.000 7.839 eV
▸ S58 Au 0.005 7.924 eV
▸ S59 Bg 0.000 7.926 eV
▸ S60 Bu 0.089 7.942 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30137.96

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:51:34

Legacy ID None

System

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

Short Name CID70423

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
1546 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM