16-Oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (C22H10O3) - excitons of #1468

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.809 3.131 eV
▸ S2 B1 0.002 3.991 eV
▸ S3 B1 0.010 4.197 eV
▸ S4 B1 0.031 4.298 eV
▸ S5 B2 0.000 4.559 eV
▸ S6 B1 0.009 4.569 eV
▸ S7 A1 0.003 4.797 eV
▸ S8 A1 0.000 4.850 eV
▸ S9 A2 0.000 4.955 eV
▸ S10 B1 0.002 4.973 eV
▸ S11 B1 0.510 5.628 eV
▸ S12 A1 0.011 5.733 eV
▸ S13 A2 0.000 5.981 eV
▸ S14 A1 0.019 6.015 eV
▸ S15 B2 0.000 6.020 eV
▸ S16 B1 0.011 6.046 eV
▸ S17 A1 0.011 6.209 eV
▸ S18 B1 0.029 6.355 eV
▸ S19 A1 0.011 6.378 eV
▸ S20 B1 0.059 6.385 eV
▸ S21 A2 0.000 6.466 eV
▸ S22 B1 0.028 6.485 eV
▸ S23 B2 0.000 6.547 eV
▸ S24 A1 1.604 6.577 eV
▸ S25 B1 0.013 6.578 eV
▸ S26 A1 0.241 6.610 eV
▸ S27 B1 0.000 6.619 eV
▸ S28 A1 0.143 6.793 eV
▸ S29 A2 0.000 6.817 eV
▸ S30 B2 0.000 6.829 eV
▸ S31 A1 0.576 6.930 eV
▸ S32 B1 1.379 6.970 eV
▸ S33 A2 0.000 7.020 eV
▸ S34 B1 0.093 7.045 eV
▸ S35 A1 0.055 7.057 eV
▸ S36 B2 0.001 7.074 eV
▸ S37 B2 0.000 7.091 eV
▸ S38 A2 0.000 7.106 eV
▸ S39 A1 0.048 7.200 eV
▸ S40 A1 0.013 7.212 eV
▸ S41 B2 0.000 7.307 eV
▸ S42 A2 0.000 7.308 eV
▸ S43 B1 0.321 7.318 eV
▸ S44 A2 0.000 7.388 eV
▸ S45 A1 0.285 7.407 eV
▸ S46 B2 0.002 7.474 eV
▸ S47 A2 0.000 7.594 eV
▸ S48 A2 0.000 7.628 eV
▸ S49 A2 0.000 7.700 eV
▸ S50 A1 0.000 7.731 eV
▸ S51 B2 0.002 7.750 eV
▸ S52 B2 0.000 7.819 eV
▸ S53 A2 0.000 7.826 eV
▸ S54 A1 0.004 7.833 eV
▸ S55 B2 0.001 7.845 eV
▸ S56 A2 0.000 7.871 eV
▸ S57 B1 0.135 7.978 eV
▸ S58 A1 0.125 8.021 eV
▸ S59 A2 0.000 8.036 eV
▸ S60 A2 0.000 8.068 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29107.15

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:30:34

Legacy ID None

System

Full Name 16-Oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

Short Name CID11759069

Formula C22H10O3

Mass 322.3 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
1468 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM