GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-39-t2-lig 3d-cyjohnphos-39-t2-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1315 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C58H73BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.993977 |
| Pd1 | C9 | 2.031925 |
| Pd1 | P28 | 2.408735 |
| Pd1 | O4 | 2.189296 |
| O2 | H3 | 0.977260 |
| O4 | B7 | 1.378948 |
| O4 | H6 | 1.037530 |
| O5 | H26 | 0.979648 |
| O5 | B7 | 1.369707 |
| B7 | O8 | 1.380236 |
| O8 | H27 | 0.973710 |
| C9 | C11 | 1.431821 |
| C9 | C10 | 1.394230 |
| C10 | C14 | 1.428368 |
| C10 | H21 | 1.102654 |
| C11 | H19 | 1.101209 |
| C11 | C12 | 1.387922 |
| C12 | H20 | 1.102565 |
| C12 | C13 | 1.425454 |
| C13 | C14 | 1.442934 |
| C13 | C18 | 1.425460 |
| C14 | C15 | 1.426849 |
| C15 | H24 | 1.101943 |
| C15 | C16 | 1.387688 |
| C16 | H25 | 1.100954 |
| C16 | C17 | 1.421793 |
| C17 | H22 | 1.100760 |
| C17 | C18 | 1.388212 |
| C18 | H23 | 1.101966 |
| P28 | C29 | 1.859122 |
| P28 | C50 | 1.881764 |
| P28 | C67 | 1.864519 |
| C29 | C30 | 1.430422 |
| C29 | C48 | 1.414496 |
| C30 | C31 | 1.412296 |
| C30 | C37 | 1.497011 |
| C31 | H32 | 1.100469 |
| C31 | C33 | 1.400665 |
| C33 | C35 | 1.400777 |
| C33 | H34 | 1.100340 |
| C35 | C48 | 1.401010 |
| C35 | H36 | 1.100469 |
| C37 | C46 | 1.411601 |
| C37 | C38 | 1.408897 |
| C38 | H39 | 1.099687 |
| C38 | C40 | 1.402373 |
| C40 | H41 | 1.100648 |
| C40 | C42 | 1.403812 |
| C42 | H43 | 1.100629 |
| C42 | C44 | 1.402490 |
| C44 | H45 | 1.099859 |
| C44 | C46 | 1.402909 |
| C46 | H47 | 1.100002 |
| C48 | H49 | 1.095771 |
| C50 | C64 | 1.542422 |
| C50 | C51 | 1.543234 |
| C50 | H63 | 1.114197 |
| C51 | H61 | 1.106443 |
| C51 | C52 | 1.534626 |
| C51 | H62 | 1.111616 |
| C52 | H53 | 1.108747 |
| C52 | C55 | 1.531630 |
| C52 | H54 | 1.113192 |
| C55 | H57 | 1.114148 |
| C55 | H56 | 1.110407 |
| C55 | C58 | 1.532510 |
| C58 | H60 | 1.110470 |
| C58 | C64 | 1.536500 |
| C58 | H59 | 1.113709 |
| C64 | H65 | 1.110236 |
| C64 | H66 | 1.106892 |
| C67 | C81 | 1.534281 |
| C67 | C68 | 1.539971 |
| C67 | H80 | 1.113390 |
| C68 | C69 | 1.534626 |
| C68 | H78 | 1.107992 |
| C68 | H79 | 1.113097 |
| C69 | H70 | 1.110508 |
| C69 | C72 | 1.534538 |
| C69 | H71 | 1.111987 |
| C72 | H73 | 1.110521 |
| C72 | H74 | 1.114173 |
| C72 | C75 | 1.535199 |
| C75 | H77 | 1.110660 |
| C75 | C81 | 1.536946 |
| C75 | H76 | 1.113563 |
| C81 | H83 | 1.110019 |
| C81 | H82 | 1.111348 |
| P84 | C85 | 1.858937 |
| P84 | C123 | 1.874462 |
| P84 | C106 | 1.881384 |
| C85 | C104 | 1.416277 |
| C85 | C86 | 1.423659 |
| C86 | C93 | 1.489504 |
| C86 | C87 | 1.412694 |
| C87 | C89 | 1.400499 |
| C87 | H88 | 1.100971 |
| C89 | H90 | 1.100632 |
| C89 | C91 | 1.402356 |
| C91 | H92 | 1.100633 |
| C91 | C104 | 1.401411 |
| C93 | C94 | 1.411364 |
| C93 | C102 | 1.410502 |
| C94 | H95 | 1.099939 |
| C94 | C96 | 1.402137 |
| C96 | H97 | 1.100598 |
| C96 | C98 | 1.404593 |
| C98 | H99 | 1.100417 |
| C98 | C100 | 1.404113 |
| C100 | H101 | 1.100628 |
| C100 | C102 | 1.402885 |
| C102 | H103 | 1.100875 |
| C104 | H105 | 1.101868 |
| C106 | H119 | 1.114214 |
| C106 | C107 | 1.543164 |
| C106 | C120 | 1.537737 |
| C107 | H118 | 1.111921 |
| C107 | C108 | 1.532972 |
| C107 | H117 | 1.107205 |
| C108 | H109 | 1.109982 |
| C108 | C111 | 1.532974 |
| C108 | H110 | 1.113735 |
| C111 | C114 | 1.534443 |
| C111 | H112 | 1.110490 |
| C111 | H113 | 1.113430 |
| C114 | C120 | 1.535906 |
| C114 | H116 | 1.110610 |
| C114 | H115 | 1.113866 |
| C120 | H121 | 1.113682 |
| C120 | H122 | 1.109788 |
| C123 | C137 | 1.537492 |
| C123 | H136 | 1.106471 |
| C123 | C124 | 1.537750 |
| C124 | H135 | 1.117810 |
| C124 | H134 | 1.109791 |
| C124 | C125 | 1.532191 |
| C125 | H127 | 1.113872 |
| C125 | C128 | 1.532694 |
| C125 | H126 | 1.111371 |
| C128 | H129 | 1.110408 |
| C128 | C131 | 1.533313 |
| C128 | H130 | 1.113849 |
| C131 | C137 | 1.535081 |
| C131 | H132 | 1.114095 |
| C131 | H133 | 1.110911 |
| C137 | H138 | 1.108663 |
| C137 | H139 | 1.109141 |
Solvation input
| CPCM Dielectric | -0.02167350Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3381.70120711 | Eh |
| Nuclear Repulsion | 12537.55436055 | Eh |
| Electronic Energy | -15919.25556766 | Eh |
| One Electron Energy | -29672.19260879 | Eh |
| Two Electron Energy | 13752.93704112 | Eh |
| Potential Energy | -6672.28268303 | Eh |
| Kinetic Energy | 3290.58147592 | Eh |
| Virial Ratio | 2.02769107 | |
| MP2 Energy | -3386.96680246 | Eh |
| Dispersion correction | -0.141511808 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 89.26502 | -89.22259 | 0.04243 |
| y | 89.94149 | -87.48464 | 2.45686 |
| z | 0.50100 | -2.21027 | -1.70927 |
| μ [Debye] | 7.60824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3381.70120711 | Eh |
| CPCM Dielectric | -0.0216735 | Eh |
| Nuclear Repulsion | 12537.55436055 | Eh |
| MP2 Energy | -3386.96680246 | Eh |
| Dispersion correction | -0.141511808 | Eh |
Report data
This HTML file
