GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-23-ts-c5-c6/3aa-adbrettphos-23-ts-c5-c6-orcasp 3aa-adbrettphos-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5104 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C53H74BO7PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.136086 |
| Pd1 | O27 | 2.042405 |
| Pd1 | P31 | 2.304722 |
| Pd1 | C10 | 2.159603 |
| O2 | H3 | 0.990886 |
| O2 | B4 | 1.529319 |
| B4 | O5 | 1.423294 |
| B4 | O6 | 1.450802 |
| B4 | O7 | 1.557811 |
| O5 | H29 | 0.971741 |
| O6 | H30 | 0.973034 |
| O7 | H8 | 1.328903 |
| O7 | H9 | 0.976560 |
| H8 | C10 | 1.374035 |
| C10 | C12 | 1.430638 |
| C10 | C11 | 1.403419 |
| C11 | H22 | 1.102375 |
| C11 | C15 | 1.422768 |
| C12 | H20 | 1.096713 |
| C12 | C13 | 1.384240 |
| C13 | H21 | 1.101717 |
| C13 | C14 | 1.425651 |
| C14 | C19 | 1.424782 |
| C14 | C15 | 1.444259 |
| C15 | C16 | 1.427647 |
| C16 | C17 | 1.386991 |
| C16 | H25 | 1.101517 |
| C17 | H26 | 1.100642 |
| C17 | C18 | 1.422565 |
| C18 | C19 | 1.388103 |
| C18 | H23 | 1.100780 |
| C19 | H24 | 1.101545 |
| O27 | H28 | 0.982222 |
| P31 | C82 | 1.922731 |
| P31 | C57 | 1.922768 |
| P31 | C32 | 1.946316 |
| C32 | C33 | 1.539459 |
| C32 | C51 | 1.550075 |
| C32 | C54 | 1.550116 |
| C33 | H34 | 1.108974 |
| C33 | H35 | 1.104398 |
| C33 | C36 | 1.544219 |
| C36 | C48 | 1.538867 |
| C36 | H37 | 1.111774 |
| C36 | C38 | 1.539257 |
| C38 | H47 | 1.111542 |
| C38 | H39 | 1.111833 |
| C38 | C40 | 1.540344 |
| C40 | C42 | 1.536364 |
| C40 | C51 | 1.543365 |
| C40 | H41 | 1.111284 |
| C42 | H45 | 1.109986 |
| C42 | C43 | 1.536681 |
| C42 | H46 | 1.111817 |
| C43 | H44 | 1.111080 |
| C43 | C48 | 1.538972 |
| C43 | C54 | 1.541978 |
| C48 | H49 | 1.112005 |
| C48 | H50 | 1.111544 |
| C51 | H52 | 1.103241 |
| C51 | H53 | 1.107549 |
| C54 | H56 | 1.107352 |
| C54 | H55 | 1.106047 |
| C57 | C58 | 1.546411 |
| C57 | C79 | 1.557212 |
| C57 | C76 | 1.541599 |
| C58 | H60 | 1.110101 |
| C58 | C61 | 1.541757 |
| C58 | H59 | 1.104319 |
| C61 | C73 | 1.537398 |
| C61 | H62 | 1.111850 |
| C61 | C63 | 1.538996 |
| C63 | H64 | 1.107879 |
| C63 | C65 | 1.538968 |
| C63 | H72 | 1.111866 |
| C65 | C67 | 1.538373 |
| C65 | C76 | 1.544894 |
| C65 | H66 | 1.111339 |
| C67 | H70 | 1.111678 |
| C67 | H71 | 1.111592 |
| C67 | C68 | 1.538960 |
| C68 | H69 | 1.110628 |
| C68 | C79 | 1.541976 |
| C68 | C73 | 1.537005 |
| C73 | H75 | 1.111467 |
| C73 | H74 | 1.111405 |
| C76 | H77 | 1.102472 |
| C76 | H78 | 1.108407 |
| C79 | H80 | 1.108298 |
| C79 | H81 | 1.102743 |
| C82 | C83 | 1.441660 |
| C82 | C99 | 1.437374 |
| C83 | O94 | 1.357048 |
| C83 | C84 | 1.399927 |
| C84 | H85 | 1.096586 |
| C84 | C86 | 1.393798 |
| C86 | H87 | 1.097139 |
| C86 | C88 | 1.397864 |
| C88 | C99 | 1.434397 |
| C88 | O89 | 1.371926 |
| O89 | C90 | 1.413423 |
| C90 | H93 | 1.113296 |
| C90 | H92 | 1.105754 |
| C90 | H91 | 1.113727 |
| O94 | C95 | 1.414174 |
| C95 | H98 | 1.110390 |
| C95 | H97 | 1.105439 |
| C95 | H96 | 1.113310 |
| C99 | C100 | 1.516652 |
| C100 | C127 | 1.428150 |
| C100 | C101 | 1.426274 |
| C101 | C112 | 1.406203 |
| C101 | C102 | 1.526249 |
| C102 | C103 | 1.541091 |
| C102 | H107 | 1.106050 |
| C102 | C108 | 1.538987 |
| C103 | H104 | 1.110048 |
| C103 | H106 | 1.104526 |
| C103 | H105 | 1.109689 |
| C108 | H111 | 1.109376 |
| C108 | H110 | 1.109023 |
| C108 | H109 | 1.106845 |
| C112 | C114 | 1.403054 |
| C112 | H113 | 1.100995 |
| C114 | C115 | 1.402220 |
| C114 | C117 | 1.521491 |
| C115 | C127 | 1.407104 |
| C115 | H116 | 1.101429 |
| C117 | H118 | 1.112134 |
| C117 | C119 | 1.538175 |
| C117 | C123 | 1.538355 |
| C119 | H122 | 1.109905 |
| C119 | H120 | 1.109350 |
| C119 | H121 | 1.107924 |
| C123 | H124 | 1.109919 |
| C123 | H126 | 1.108325 |
| C123 | H125 | 1.109458 |
| C127 | C128 | 1.527715 |
| C128 | H129 | 1.106246 |
| C128 | C134 | 1.537272 |
| C128 | C130 | 1.541965 |
| C130 | H131 | 1.109926 |
| C130 | H132 | 1.104040 |
| C130 | H133 | 1.110039 |
| C134 | H136 | 1.106206 |
| C134 | H137 | 1.108669 |
| C134 | H135 | 1.109326 |
Solvation input
| CPCM Dielectric | -0.02025004Eh |
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 | -3076.34641317 | Eh |
| Nuclear Repulsion | 12159.27781005 | Eh |
| Electronic Energy | -15235.62422322 | Eh |
| One Electron Energy | -28499.26900040 | Eh |
| Two Electron Energy | 13263.64477718 | Eh |
| Potential Energy | -6062.14954855 | Eh |
| Kinetic Energy | 2985.80313538 | Eh |
| Virial Ratio | 2.03032460 | |
| MP2 Energy | -3081.57318758 | Eh |
| Dispersion correction | -0.138739868 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -229.30737 | 226.17688 | -3.13049 |
| y | -89.20681 | 88.98897 | -0.21783 |
| z | -43.41512 | 40.55515 | -2.85997 |
| μ [Debye] | 10.79198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3076.34641317 | Eh |
| CPCM Dielectric | -0.02025004 | Eh |
| Nuclear Repulsion | 12159.27781005 | Eh |
| MP2 Energy | -3081.57318758 | Eh |
| Dispersion correction | -0.138739868 | Eh |
Report data
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