2,3-Dichloro-5,6-dicyanocyclohexa-2,5-diene-1,4-dione (C8Cl2N2O2) - excitons of #1601

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES

▸ S1 B2 0.000 3.109 eV
▸ S2 A2 0.000 3.330 eV
▸ S3 B1 0.012 3.368 eV
▸ S4 B2 0.000 4.618 eV
▸ S5 B1 0.257 4.746 eV
▸ S6 B2 0.000 5.080 eV
▸ S7 A2 0.000 5.147 eV
▸ S8 A2 0.000 5.253 eV
▸ S9 B2 0.001 5.728 eV
▸ S10 A1 0.009 5.761 eV
▸ S11 B1 0.335 5.827 eV
▸ S12 A2 0.000 6.014 eV
▸ S13 A1 0.101 6.034 eV
▸ S14 B1 0.015 6.250 eV
▸ S15 B2 0.006 6.375 eV
▸ S16 A2 0.000 6.407 eV
▸ S17 B2 0.000 6.603 eV
▸ S18 B2 0.000 6.722 eV
▸ S19 A1 0.306 6.958 eV
▸ S20 B1 0.608 6.979 eV
▸ S21 A2 0.000 6.983 eV
▸ S22 B2 0.000 7.056 eV
▸ S23 B2 0.000 7.223 eV
▸ S24 B1 0.019 7.295 eV
▸ S25 A2 0.000 7.320 eV
▸ S26 B2 0.000 7.340 eV
▸ S27 A2 0.000 7.389 eV
▸ S28 A1 0.018 7.573 eV
▸ S29 A1 0.059 7.796 eV
▸ S30 A2 0.000 7.821 eV
▸ S31 B1 0.011 7.835 eV
▸ S32 B2 0.005 7.911 eV
▸ S33 A2 0.000 7.966 eV
▸ S34 A1 0.036 8.170 eV
▸ S35 B2 0.003 8.172 eV
▸ S36 A1 0.000 8.196 eV
▸ S37 B1 0.077 8.210 eV
▸ S38 A2 0.000 8.211 eV
▸ S39 B1 0.003 8.284 eV
▸ S40 A2 0.000 8.346 eV
▸ S41 A1 0.025 8.426 eV
▸ S42 B2 0.000 8.529 eV
▸ S43 A1 0.036 8.530 eV
▸ S44 B2 0.014 8.612 eV
▸ S45 A2 0.000 8.632 eV
▸ S46 B1 0.023 8.760 eV
▸ S47 B2 0.000 8.817 eV
▸ S48 B2 0.000 8.884 eV
▸ S49 B1 0.149 8.979 eV
▸ S50 A2 0.000 8.987 eV
▸ S51 A1 0.067 9.036 eV
▸ S52 B2 0.001 9.045 eV
▸ S53 A2 0.000 9.099 eV
▸ S54 B1 0.082 9.122 eV
▸ S55 A2 0.000 9.163 eV
▸ S56 B2 0.000 9.235 eV
▸ S57 B1 0.073 9.263 eV
▸ S58 A1 0.134 9.283 eV
▸ S59 B2 0.012 9.291 eV
▸ S60 A2 0.000 9.465 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40402.72

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:03:43

Legacy ID None

System

Full Name 2,3-Dichloro-5,6-dicyanocyclohexa-2,5-diene-1,4-dione

Short Name DDQ

Formula C8Cl2N2O2

Mass 227.0 u

Point Group C2v

Orientation zx

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
1601 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM