GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-25-ts-t5-t6/3aa-adbrettphos-25-ts-t5-t6-orcasp 3aa-adbrettphos-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5100 |
| 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 | C10 | 2.138169 |
| Pd1 | P31 | 2.345898 |
| Pd1 | O27 | 1.994243 |
| Pd1 | O2 | 2.129158 |
| O2 | B4 | 1.523920 |
| O2 | H3 | 0.976527 |
| B4 | O6 | 1.426104 |
| B4 | O7 | 1.566285 |
| B4 | O5 | 1.437366 |
| O5 | H30 | 0.972233 |
| O6 | H29 | 0.971896 |
| O7 | H8 | 1.216784 |
| O7 | H9 | 0.977116 |
| C10 | C11 | 1.401038 |
| C10 | C12 | 1.435744 |
| C11 | H22 | 1.103744 |
| C11 | C15 | 1.424591 |
| C12 | H20 | 1.102226 |
| C12 | C13 | 1.386302 |
| C13 | C14 | 1.427910 |
| C13 | H21 | 1.102230 |
| C14 | C19 | 1.424650 |
| C14 | C15 | 1.443961 |
| C15 | C16 | 1.426873 |
| C16 | H25 | 1.101826 |
| C16 | C17 | 1.387057 |
| C17 | H26 | 1.100709 |
| C17 | C18 | 1.421740 |
| C18 | H23 | 1.100724 |
| C18 | C19 | 1.388217 |
| C19 | H24 | 1.101562 |
| O27 | H28 | 0.977733 |
| P31 | C57 | 1.927613 |
| P31 | C32 | 1.922191 |
| P31 | C82 | 1.903689 |
| C32 | C51 | 1.545816 |
| C32 | C54 | 1.559864 |
| C32 | C33 | 1.540088 |
| C33 | H34 | 1.104722 |
| C33 | C36 | 1.543765 |
| C33 | H35 | 1.108634 |
| C36 | H37 | 1.111383 |
| C36 | C38 | 1.538615 |
| C36 | C48 | 1.538966 |
| C38 | H39 | 1.108692 |
| C38 | H47 | 1.111896 |
| C38 | C40 | 1.538159 |
| C40 | H41 | 1.111705 |
| C40 | C51 | 1.541289 |
| C40 | C42 | 1.537054 |
| C42 | H46 | 1.111634 |
| C42 | H45 | 1.111493 |
| C42 | C43 | 1.537835 |
| C43 | C54 | 1.542794 |
| C43 | H44 | 1.110827 |
| C43 | C48 | 1.540323 |
| C48 | H50 | 1.111508 |
| C48 | H49 | 1.111760 |
| C51 | H53 | 1.108181 |
| C51 | H52 | 1.102367 |
| C54 | H56 | 1.110565 |
| C54 | H55 | 1.102680 |
| C57 | C58 | 1.549954 |
| C57 | C76 | 1.551386 |
| C57 | C79 | 1.543219 |
| C58 | C61 | 1.542103 |
| C58 | H60 | 1.106495 |
| C58 | H59 | 1.109288 |
| C61 | H62 | 1.111070 |
| C61 | C73 | 1.540135 |
| C61 | C63 | 1.536627 |
| C63 | H64 | 1.110235 |
| C63 | H72 | 1.111824 |
| C63 | C65 | 1.536802 |
| C65 | H66 | 1.111335 |
| C65 | C76 | 1.542877 |
| C65 | C67 | 1.539840 |
| C67 | H70 | 1.111678 |
| C67 | C68 | 1.539130 |
| C67 | H71 | 1.111634 |
| C68 | C79 | 1.544592 |
| C68 | H69 | 1.111706 |
| C68 | C73 | 1.540092 |
| C73 | H75 | 1.111519 |
| C73 | H74 | 1.111996 |
| C76 | H77 | 1.107363 |
| C76 | H78 | 1.105884 |
| C79 | H81 | 1.109606 |
| C79 | H80 | 1.105940 |
| C82 | C99 | 1.432502 |
| C82 | C83 | 1.441970 |
| C83 | O94 | 1.355729 |
| C83 | C84 | 1.400926 |
| C84 | H85 | 1.096448 |
| C84 | C86 | 1.393982 |
| C86 | C88 | 1.399341 |
| C86 | H87 | 1.097370 |
| C88 | C99 | 1.429945 |
| C88 | O89 | 1.371644 |
| O89 | C90 | 1.413054 |
| C90 | H93 | 1.113424 |
| C90 | H91 | 1.105810 |
| C90 | H92 | 1.113818 |
| O94 | C95 | 1.412961 |
| C95 | H97 | 1.113326 |
| C95 | H98 | 1.110838 |
| C95 | H96 | 1.106814 |
| C99 | C100 | 1.507879 |
| C100 | C127 | 1.422000 |
| C100 | C101 | 1.428918 |
| C101 | C112 | 1.406345 |
| C101 | C102 | 1.531309 |
| C102 | H107 | 1.110807 |
| C102 | C108 | 1.538381 |
| C102 | C103 | 1.541428 |
| C103 | H106 | 1.109958 |
| C103 | H105 | 1.104651 |
| C103 | H104 | 1.109046 |
| C108 | H109 | 1.108606 |
| C108 | H110 | 1.109449 |
| C108 | H111 | 1.106214 |
| C112 | C114 | 1.404343 |
| C112 | H113 | 1.101439 |
| C114 | C115 | 1.404169 |
| C114 | C117 | 1.522586 |
| C115 | H116 | 1.101072 |
| C115 | C127 | 1.407055 |
| C117 | C123 | 1.536839 |
| C117 | C119 | 1.539441 |
| C117 | H118 | 1.112136 |
| C119 | H120 | 1.109642 |
| C119 | H122 | 1.110034 |
| C119 | H121 | 1.108300 |
| C123 | H126 | 1.109209 |
| C123 | H125 | 1.109811 |
| C123 | H124 | 1.107845 |
| C127 | C128 | 1.527523 |
| C128 | H129 | 1.107518 |
| C128 | C134 | 1.538241 |
| C128 | C130 | 1.541295 |
| C130 | H131 | 1.104373 |
| C130 | H132 | 1.109721 |
| C130 | H133 | 1.110207 |
| C134 | H135 | 1.109660 |
| C134 | H136 | 1.106049 |
| C134 | H137 | 1.109106 |
Solvation input
| CPCM Dielectric | -0.01925889Eh |
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 | -3076.35755981 | Eh |
| Nuclear Repulsion | 12016.10997019 | Eh |
| Electronic Energy | -15092.46753000 | Eh |
| One Electron Energy | -28214.30637621 | Eh |
| Two Electron Energy | 13121.83884621 | Eh |
| Potential Energy | -6062.16009020 | Eh |
| Kinetic Energy | 2985.80253038 | Eh |
| Virial Ratio | 2.03032854 | |
| MP2 Energy | -3081.57369213 | Eh |
| Dispersion correction | -0.135321602 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 209.79397 | -207.69459 | 2.09937 |
| y | 31.94823 | -32.58188 | -0.63364 |
| z | -71.07779 | 71.24922 | 0.17143 |
| μ [Debye] | 5.59095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3076.35755981 | Eh |
| CPCM Dielectric | -0.01925889 | Eh |
| Nuclear Repulsion | 12016.10997019 | Eh |
| MP2 Energy | -3081.57369213 | Eh |
| Dispersion correction | -0.135321602 | Eh |
Report data
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