GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-04-ts-c1-c2/3aa-adbrettphos-04-ts-c1-c2-orcasp 3aa-adbrettphos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5142 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C53H72BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.127543 |
| Pd1 | O2 | 2.027431 |
| Pd1 | P28 | 2.273619 |
| Pd1 | C9 | 2.222087 |
| O2 | H3 | 0.977837 |
| O4 | H6 | 0.979471 |
| O4 | B7 | 1.501540 |
| O5 | B7 | 1.426207 |
| O5 | H27 | 0.973358 |
| B7 | C9 | 1.875526 |
| B7 | O8 | 1.419988 |
| O8 | H26 | 0.971658 |
| C9 | C10 | 1.405448 |
| C9 | C11 | 1.437650 |
| C10 | H21 | 1.104045 |
| C10 | C14 | 1.425929 |
| C11 | H19 | 1.099936 |
| C11 | C12 | 1.382274 |
| C12 | H20 | 1.102075 |
| C12 | C13 | 1.428629 |
| C13 | C14 | 1.443116 |
| C13 | C18 | 1.424017 |
| C14 | C15 | 1.426245 |
| C15 | H24 | 1.101871 |
| C15 | C16 | 1.387570 |
| C16 | C17 | 1.421364 |
| C16 | H25 | 1.100546 |
| C17 | C18 | 1.388741 |
| C17 | H22 | 1.100605 |
| C18 | H23 | 1.101304 |
| P28 | C54 | 1.924326 |
| P28 | C29 | 1.939831 |
| P28 | C79 | 1.909716 |
| C29 | C30 | 1.549049 |
| C29 | C51 | 1.546132 |
| C29 | C48 | 1.544563 |
| C30 | H31 | 1.105514 |
| C30 | C33 | 1.543564 |
| C30 | H32 | 1.106985 |
| C33 | H34 | 1.111297 |
| C33 | C35 | 1.539461 |
| C33 | C45 | 1.535613 |
| C35 | H36 | 1.111670 |
| C35 | C37 | 1.539035 |
| C35 | H44 | 1.111396 |
| C37 | C39 | 1.539564 |
| C37 | C48 | 1.543652 |
| C37 | H38 | 1.111541 |
| C39 | H42 | 1.111838 |
| C39 | H43 | 1.111342 |
| C39 | C40 | 1.539399 |
| C40 | C51 | 1.543046 |
| C40 | C45 | 1.536448 |
| C40 | H41 | 1.111108 |
| C45 | H46 | 1.107895 |
| C45 | H47 | 1.111641 |
| C48 | H50 | 1.104089 |
| C48 | H49 | 1.108073 |
| C51 | H53 | 1.106267 |
| C51 | H52 | 1.106873 |
| C54 | C55 | 1.556677 |
| C54 | C76 | 1.545897 |
| C54 | C73 | 1.540929 |
| C55 | H57 | 1.109620 |
| C55 | C58 | 1.542471 |
| C55 | H56 | 1.103644 |
| C58 | C70 | 1.537434 |
| C58 | H59 | 1.111344 |
| C58 | C60 | 1.539508 |
| C60 | C62 | 1.538945 |
| C60 | H69 | 1.111521 |
| C60 | H61 | 1.112221 |
| C62 | H63 | 1.111482 |
| C62 | C64 | 1.538603 |
| C62 | C73 | 1.544277 |
| C64 | H67 | 1.109042 |
| C64 | H68 | 1.112062 |
| C64 | C65 | 1.538706 |
| C65 | H66 | 1.111528 |
| C65 | C76 | 1.541244 |
| C65 | C70 | 1.536941 |
| C70 | H71 | 1.110281 |
| C70 | H72 | 1.111880 |
| C73 | H75 | 1.104752 |
| C73 | H74 | 1.108801 |
| C76 | H77 | 1.106998 |
| C76 | H78 | 1.099510 |
| C79 | C96 | 1.428171 |
| C79 | C80 | 1.440281 |
| C80 | O91 | 1.369445 |
| C80 | C81 | 1.399129 |
| C81 | C83 | 1.397248 |
| C81 | H82 | 1.097051 |
| C83 | H84 | 1.097140 |
| C83 | C85 | 1.397606 |
| C85 | C96 | 1.434422 |
| C85 | O86 | 1.367833 |
| O86 | C87 | 1.412709 |
| C87 | H90 | 1.105804 |
| C87 | H89 | 1.113626 |
| C87 | H88 | 1.113515 |
| O91 | C92 | 1.411505 |
| C92 | H95 | 1.113411 |
| C92 | H93 | 1.112561 |
| C92 | H94 | 1.105730 |
| C96 | C97 | 1.508925 |
| C97 | C124 | 1.423981 |
| C97 | C98 | 1.429356 |
| C98 | C109 | 1.407034 |
| C98 | C99 | 1.531219 |
| C99 | H104 | 1.110503 |
| C99 | C105 | 1.535926 |
| C99 | C100 | 1.541303 |
| C100 | H102 | 1.109473 |
| C100 | H101 | 1.110407 |
| C100 | H103 | 1.104832 |
| C105 | H106 | 1.107866 |
| C105 | H108 | 1.106960 |
| C105 | H107 | 1.110428 |
| C109 | C111 | 1.403755 |
| C109 | H110 | 1.100381 |
| C111 | C114 | 1.522291 |
| C111 | C112 | 1.402840 |
| C112 | C124 | 1.406797 |
| C112 | H113 | 1.101260 |
| C114 | C120 | 1.537219 |
| C114 | C116 | 1.539098 |
| C114 | H115 | 1.112085 |
| C116 | H119 | 1.109699 |
| C116 | H117 | 1.108327 |
| C116 | H118 | 1.110078 |
| C120 | H122 | 1.107936 |
| C120 | H121 | 1.109352 |
| C120 | H123 | 1.109905 |
| C124 | C125 | 1.528584 |
| C125 | C127 | 1.541040 |
| C125 | C131 | 1.539620 |
| C125 | H126 | 1.107176 |
| C127 | H130 | 1.104142 |
| C127 | H129 | 1.109969 |
| C127 | H128 | 1.109835 |
| C131 | H133 | 1.105954 |
| C131 | H134 | 1.109320 |
| C131 | H132 | 1.109532 |
Solvation input
| CPCM Dielectric | -0.02020032Eh |
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 | -3000.09317014 | Eh |
| Nuclear Repulsion | 11737.25626403 | Eh |
| Electronic Energy | -14737.34943417 | Eh |
| One Electron Energy | -27552.15608348 | Eh |
| Two Electron Energy | 12814.80664932 | Eh |
| Potential Energy | -5909.90196252 | Eh |
| Kinetic Energy | 2909.80879238 | Eh |
| Virial Ratio | 2.03102760 | |
| MP2 Energy | -3005.19263882 | Eh |
| Dispersion correction | -0.136392571 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 178.30178 | -177.68990 | 0.61188 |
| y | -123.87671 | 120.38869 | -3.48803 |
| z | -97.48687 | 98.00786 | 0.52099 |
| μ [Debye] | 9.09813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3000.09317014 | Eh |
| CPCM Dielectric | -0.02020032 | Eh |
| Nuclear Repulsion | 11737.25626403 | Eh |
| MP2 Energy | -3005.19263882 | Eh |
| Dispersion correction | -0.136392571 | Eh |
Report data
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