GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-16-t2-h2o/3aa-adbrettphos-16-t2-h2o-orcasp 3aa-adbrettphos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5118 |
| 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 | C12 | 2.009452 |
| Pd1 | O7 | 2.008132 |
| Pd1 | P31 | 2.456779 |
| Pd1 | O2 | 2.205044 |
| O2 | H3 | 0.977057 |
| O2 | B4 | 1.407533 |
| B4 | O5 | 1.353690 |
| B4 | O6 | 1.372088 |
| O5 | H29 | 0.989446 |
| O6 | H30 | 0.973775 |
| O7 | H8 | 0.978586 |
| O9 | H11 | 1.005806 |
| O9 | H10 | 0.973893 |
| C12 | C14 | 1.432976 |
| C12 | C13 | 1.398405 |
| C13 | C17 | 1.430848 |
| C13 | H24 | 1.104168 |
| C14 | C15 | 1.386612 |
| C14 | H22 | 1.101711 |
| C15 | C16 | 1.427097 |
| C15 | H23 | 1.102361 |
| C16 | C21 | 1.424986 |
| C16 | C17 | 1.442160 |
| C17 | C18 | 1.425519 |
| C18 | C19 | 1.387648 |
| C18 | H27 | 1.101552 |
| C19 | C20 | 1.421085 |
| C19 | H28 | 1.100808 |
| C20 | C21 | 1.387768 |
| C20 | H25 | 1.100631 |
| C21 | H26 | 1.101589 |
| P31 | C32 | 1.943349 |
| P31 | C57 | 1.918397 |
| P31 | C82 | 1.893004 |
| C32 | C33 | 1.551286 |
| C32 | C54 | 1.549234 |
| C32 | C51 | 1.544240 |
| C33 | H34 | 1.105046 |
| C33 | C36 | 1.541276 |
| C33 | H35 | 1.112179 |
| C36 | H37 | 1.110995 |
| C36 | C48 | 1.537336 |
| C36 | C38 | 1.540407 |
| C38 | H39 | 1.111096 |
| C38 | H47 | 1.111258 |
| C38 | C40 | 1.538776 |
| C40 | H41 | 1.111246 |
| C40 | C42 | 1.539448 |
| C40 | C51 | 1.543719 |
| C42 | H46 | 1.111231 |
| C42 | H45 | 1.111501 |
| C42 | C43 | 1.539519 |
| C43 | H44 | 1.110674 |
| C43 | C48 | 1.536864 |
| C43 | C54 | 1.541456 |
| C48 | H50 | 1.111129 |
| C48 | H49 | 1.112543 |
| C51 | H53 | 1.105047 |
| C51 | H52 | 1.108654 |
| C54 | H55 | 1.108194 |
| C54 | H56 | 1.105756 |
| C57 | C58 | 1.545820 |
| C57 | C76 | 1.559992 |
| C57 | C79 | 1.539915 |
| C58 | H59 | 1.109432 |
| C58 | C61 | 1.540466 |
| C58 | H60 | 1.100299 |
| C61 | H62 | 1.111475 |
| C61 | C63 | 1.536637 |
| C61 | C73 | 1.538764 |
| C63 | H72 | 1.111721 |
| C63 | C65 | 1.537527 |
| C63 | H64 | 1.111326 |
| C65 | H66 | 1.111163 |
| C65 | C76 | 1.542150 |
| C65 | C67 | 1.540565 |
| C67 | H70 | 1.112263 |
| C67 | C68 | 1.539613 |
| C67 | H71 | 1.111447 |
| C68 | C73 | 1.538894 |
| C68 | C79 | 1.544553 |
| C68 | H69 | 1.111356 |
| C73 | H74 | 1.109096 |
| C73 | H75 | 1.112087 |
| C76 | H78 | 1.104615 |
| C76 | H77 | 1.112902 |
| C79 | H81 | 1.109035 |
| C79 | H80 | 1.105424 |
| C82 | C99 | 1.430759 |
| C82 | C83 | 1.439671 |
| C83 | O94 | 1.362695 |
| C83 | C84 | 1.403178 |
| C84 | H85 | 1.097130 |
| C84 | C86 | 1.395494 |
| C86 | H87 | 1.097299 |
| C86 | C88 | 1.400049 |
| C88 | C99 | 1.430768 |
| C88 | O89 | 1.369288 |
| O89 | C90 | 1.413337 |
| C90 | H91 | 1.105795 |
| C90 | H92 | 1.113549 |
| C90 | H93 | 1.113442 |
| O94 | C95 | 1.425250 |
| C95 | H96 | 1.106170 |
| C95 | H97 | 1.113023 |
| C95 | H98 | 1.111499 |
| C99 | C100 | 1.508720 |
| C100 | C127 | 1.421437 |
| C100 | C101 | 1.430689 |
| C101 | C102 | 1.529744 |
| C101 | C112 | 1.406207 |
| C102 | H107 | 1.106452 |
| C102 | C103 | 1.542068 |
| C102 | C108 | 1.535332 |
| C103 | H105 | 1.108527 |
| C103 | H106 | 1.104723 |
| C103 | H104 | 1.110200 |
| C108 | H110 | 1.110200 |
| C108 | H109 | 1.107849 |
| C108 | H111 | 1.105882 |
| C112 | H113 | 1.101010 |
| C112 | C114 | 1.404511 |
| C114 | C115 | 1.403480 |
| C114 | C117 | 1.522568 |
| C115 | C127 | 1.407519 |
| C115 | H116 | 1.101257 |
| C117 | H118 | 1.112103 |
| C117 | C123 | 1.536897 |
| C117 | C119 | 1.539318 |
| C119 | H121 | 1.109722 |
| C119 | H120 | 1.110091 |
| C119 | H122 | 1.108288 |
| C123 | H126 | 1.109873 |
| C123 | H124 | 1.109302 |
| C123 | H125 | 1.107993 |
| C127 | C128 | 1.527574 |
| C128 | C130 | 1.540961 |
| C128 | H129 | 1.107628 |
| C128 | C134 | 1.538796 |
| C130 | H131 | 1.109910 |
| C130 | H133 | 1.104441 |
| C130 | H132 | 1.110060 |
| C134 | H136 | 1.109411 |
| C134 | H137 | 1.109569 |
| C134 | H135 | 1.106283 |
Solvation input
| CPCM Dielectric | -0.02095001Eh |
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 | -3076.39721746 | Eh |
| Nuclear Repulsion | 11888.53657512 | Eh |
| Electronic Energy | -14964.93379258 | Eh |
| One Electron Energy | -27958.15769002 | Eh |
| Two Electron Energy | 12993.22389745 | Eh |
| Potential Energy | -6062.29183688 | Eh |
| Kinetic Energy | 2985.89461942 | Eh |
| Virial Ratio | 2.03031004 | |
| MP2 Energy | -3081.60483038 | Eh |
| Dispersion correction | -0.134647792 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -225.19443 | 223.42629 | -1.76815 |
| y | -20.79297 | 23.51947 | 2.72650 |
| z | -20.66345 | 20.21313 | -0.45032 |
| μ [Debye] | 8.33884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3076.39721746 | Eh |
| CPCM Dielectric | -0.02095001 | Eh |
| Nuclear Repulsion | 11888.53657512 | Eh |
| MP2 Energy | -3081.60483038 | Eh |
| Dispersion correction | -0.134647792 | Eh |
Report data
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