GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-42-p1/3m-cyjohnphos-42-p1-orcasp 3m-cyjohnphos-42-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4246 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C58H70OP2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C4 | 2.026347 |
| Pd1 | O2 | 2.046553 |
| Pd1 | P77 | 2.297425 |
| Pd1 | P21 | 2.433808 |
| O2 | H3 | 0.976232 |
| C4 | C6 | 1.432567 |
| C4 | C5 | 1.391476 |
| C5 | C9 | 1.427476 |
| C5 | H16 | 1.099376 |
| C6 | C7 | 1.388837 |
| C6 | H14 | 1.101396 |
| C7 | C8 | 1.426034 |
| C7 | H15 | 1.102362 |
| C8 | C9 | 1.442530 |
| C8 | C13 | 1.425615 |
| C9 | C10 | 1.427166 |
| C10 | C11 | 1.387448 |
| C10 | H19 | 1.101878 |
| C11 | C12 | 1.422158 |
| C11 | H20 | 1.101010 |
| C12 | H17 | 1.100734 |
| C12 | C13 | 1.387730 |
| C13 | H18 | 1.101806 |
| P21 | C60 | 1.877623 |
| P21 | C43 | 1.896447 |
| P21 | C22 | 1.866367 |
| C22 | C41 | 1.417604 |
| C22 | C23 | 1.426957 |
| C23 | C24 | 1.417714 |
| C23 | C30 | 1.491618 |
| C24 | H25 | 1.100571 |
| C24 | C26 | 1.397792 |
| C26 | H27 | 1.100362 |
| C26 | C28 | 1.402186 |
| C28 | C41 | 1.398698 |
| C28 | H29 | 1.100719 |
| C30 | C39 | 1.412201 |
| C30 | C31 | 1.408991 |
| C31 | C33 | 1.401712 |
| C31 | H32 | 1.097013 |
| C33 | H34 | 1.100691 |
| C33 | C35 | 1.403490 |
| C35 | H36 | 1.100504 |
| C35 | C37 | 1.404679 |
| C37 | C39 | 1.402808 |
| C37 | H38 | 1.100605 |
| C39 | H40 | 1.100976 |
| C41 | H42 | 1.099230 |
| C43 | C44 | 1.541267 |
| C43 | C57 | 1.539320 |
| C43 | H56 | 1.113399 |
| C44 | C45 | 1.534542 |
| C44 | H54 | 1.107571 |
| C44 | H55 | 1.113468 |
| C45 | C48 | 1.533402 |
| C45 | H47 | 1.112957 |
| C45 | H46 | 1.110652 |
| C48 | H49 | 1.110630 |
| C48 | H50 | 1.113957 |
| C48 | C51 | 1.533575 |
| C51 | H53 | 1.110706 |
| C51 | C57 | 1.536974 |
| C51 | H52 | 1.113483 |
| C57 | H59 | 1.105760 |
| C57 | H58 | 1.110943 |
| C60 | C61 | 1.539715 |
| C60 | C74 | 1.538119 |
| C60 | H73 | 1.108045 |
| C61 | H72 | 1.110687 |
| C61 | H71 | 1.106474 |
| C61 | C62 | 1.534477 |
| C62 | H64 | 1.114120 |
| C62 | C65 | 1.533606 |
| C62 | H63 | 1.110574 |
| C65 | H67 | 1.113587 |
| C65 | H66 | 1.110687 |
| C65 | C68 | 1.533274 |
| C68 | H70 | 1.110814 |
| C68 | C74 | 1.536561 |
| C68 | H69 | 1.111695 |
| C74 | H76 | 1.108416 |
| C74 | H75 | 1.111667 |
| P77 | C78 | 1.890203 |
| P77 | C116 | 1.873411 |
| P77 | C95 | 1.857508 |
| C78 | H91 | 1.111841 |
| C78 | C92 | 1.542058 |
| C78 | C79 | 1.540706 |
| C79 | H90 | 1.110608 |
| C79 | H89 | 1.106554 |
| C79 | C80 | 1.536918 |
| C80 | H82 | 1.113469 |
| C80 | H81 | 1.110788 |
| C80 | C83 | 1.533212 |
| C83 | C86 | 1.532210 |
| C83 | H84 | 1.110455 |
| C83 | H85 | 1.113949 |
| C86 | C92 | 1.535779 |
| C86 | H87 | 1.111709 |
| C86 | H88 | 1.110096 |
| C92 | H93 | 1.111379 |
| C92 | H94 | 1.104449 |
| C95 | C96 | 1.427776 |
| C95 | C114 | 1.410681 |
| C96 | C108 | 1.411558 |
| C96 | C97 | 1.493299 |
| C97 | C98 | 1.413085 |
| C97 | C106 | 1.411266 |
| C98 | C100 | 1.402434 |
| C98 | H99 | 1.099681 |
| C100 | H101 | 1.100317 |
| C100 | C102 | 1.403940 |
| C102 | C104 | 1.404694 |
| C102 | H103 | 1.100526 |
| C104 | H105 | 1.100629 |
| C104 | C106 | 1.403630 |
| C106 | H107 | 1.100794 |
| C108 | H109 | 1.100770 |
| C108 | C110 | 1.401187 |
| C110 | C111 | 1.400148 |
| C110 | H113 | 1.100143 |
| C111 | H112 | 1.100166 |
| C111 | C114 | 1.402478 |
| C114 | H115 | 1.097776 |
| C116 | C117 | 1.538568 |
| C116 | C130 | 1.542564 |
| C116 | H129 | 1.111926 |
| C117 | C120 | 1.536788 |
| C117 | H118 | 1.108401 |
| C117 | H119 | 1.110143 |
| C120 | C123 | 1.533978 |
| C120 | H121 | 1.110371 |
| C120 | H122 | 1.113894 |
| C123 | H128 | 1.110408 |
| C123 | H124 | 1.113415 |
| C123 | C125 | 1.534029 |
| C125 | C130 | 1.534446 |
| C125 | H127 | 1.110182 |
| C125 | H126 | 1.113795 |
| C130 | H131 | 1.110178 |
| C130 | H132 | 1.110336 |
Solvation input
| CPCM Dielectric | -0.02052826Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3129.79408039 | Eh |
| Nuclear Repulsion | 11455.55521445 | Eh |
| Electronic Energy | -14585.34929484 | Eh |
| One Electron Energy | -27161.87413492 | Eh |
| Two Electron Energy | 12576.52484008 | Eh |
| Potential Energy | -6169.09923448 | Eh |
| Kinetic Energy | 3039.30515409 | Eh |
| Virial Ratio | 2.02977290 | |
| MP2 Energy | -3134.706987 | Eh |
| Dispersion correction | -0.141414561 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.58137 | 33.12465 | -1.45672 |
| y | -64.98878 | 62.10235 | -2.88643 |
| z | -22.89181 | 21.79521 | -1.09660 |
| μ [Debye] | 8.67794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3129.79408039 | Eh |
| CPCM Dielectric | -0.02052826 | Eh |
| Nuclear Repulsion | 11455.55521445 | Eh |
| MP2 Energy | -3134.706987 | Eh |
| Dispersion correction | -0.141414561 | Eh |
Report data
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