GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-36-ts-rxt-yb/3aa-adbrettphos-36-ts-rxt-yb-orcasp 3aa-adbrettphos-36-ts-rxt-yb-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5094 |
| 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 | 1.985615 |
| Pd1 | O8 | 2.145115 |
| Pd1 | P31 | 2.297980 |
| O2 | H3 | 0.982212 |
| O4 | H6 | 0.975448 |
| O4 | B7 | 1.500758 |
| O5 | H26 | 0.972159 |
| O5 | B7 | 1.470013 |
| B7 | O8 | 1.528084 |
| B7 | C9 | 1.619831 |
| O8 | H27 | 0.976177 |
| C9 | C11 | 1.431515 |
| C9 | C10 | 1.393780 |
| C10 | C14 | 1.426446 |
| C10 | H21 | 1.103413 |
| C11 | C12 | 1.385929 |
| C11 | H19 | 1.102316 |
| C12 | H20 | 1.102154 |
| C12 | C13 | 1.426672 |
| C13 | C18 | 1.425655 |
| C13 | C14 | 1.443040 |
| C14 | C15 | 1.426255 |
| C15 | C16 | 1.387365 |
| C15 | H24 | 1.102024 |
| C16 | H25 | 1.100816 |
| C16 | C17 | 1.421723 |
| C17 | H22 | 1.100763 |
| C17 | C18 | 1.387625 |
| C18 | H23 | 1.101688 |
| O28 | H29 | 0.982545 |
| O28 | H30 | 0.999120 |
| P31 | C32 | 1.897212 |
| P31 | C113 | 1.934927 |
| P31 | C88 | 1.921638 |
| C32 | C33 | 1.431493 |
| C32 | C39 | 1.428069 |
| C33 | C34 | 1.400949 |
| C33 | O83 | 1.361960 |
| C34 | H35 | 1.096678 |
| C34 | C36 | 1.396372 |
| C36 | H37 | 1.097176 |
| C36 | C38 | 1.398392 |
| C38 | C39 | 1.429973 |
| C38 | O78 | 1.367079 |
| C39 | C40 | 1.503639 |
| C40 | C67 | 1.424801 |
| C40 | C41 | 1.428905 |
| C41 | C42 | 1.531934 |
| C41 | C52 | 1.406314 |
| C42 | C47 | 1.535875 |
| C42 | C43 | 1.543574 |
| C42 | H51 | 1.108122 |
| C43 | H44 | 1.110200 |
| C43 | H45 | 1.104387 |
| C43 | H46 | 1.109583 |
| C47 | H49 | 1.109837 |
| C47 | H50 | 1.106864 |
| C47 | H48 | 1.109051 |
| C52 | H53 | 1.099617 |
| C52 | C54 | 1.405529 |
| C54 | C65 | 1.404350 |
| C54 | C55 | 1.520295 |
| C55 | H56 | 1.109059 |
| C55 | C57 | 1.533238 |
| C55 | C61 | 1.539694 |
| C57 | H58 | 1.107540 |
| C57 | H60 | 1.110438 |
| C57 | H59 | 1.108205 |
| C61 | H62 | 1.109581 |
| C61 | H63 | 1.110510 |
| C61 | H64 | 1.108531 |
| C65 | H66 | 1.102309 |
| C65 | C67 | 1.408522 |
| C67 | C68 | 1.531489 |
| C68 | H69 | 1.110544 |
| C68 | C70 | 1.543654 |
| C68 | C74 | 1.537106 |
| C70 | H73 | 1.103148 |
| C70 | H72 | 1.109938 |
| C70 | H71 | 1.109757 |
| C74 | H77 | 1.103217 |
| C74 | H75 | 1.109114 |
| C74 | H76 | 1.110200 |
| O78 | C79 | 1.413995 |
| C79 | H81 | 1.105735 |
| C79 | H80 | 1.113364 |
| C79 | H82 | 1.113148 |
| O83 | C84 | 1.413407 |
| C84 | H87 | 1.112155 |
| C84 | H86 | 1.112677 |
| C84 | H85 | 1.106585 |
| C88 | C89 | 1.548861 |
| C88 | C107 | 1.547547 |
| C88 | C110 | 1.545984 |
| C89 | H105 | 1.105634 |
| C89 | H106 | 1.106668 |
| C89 | C90 | 1.544122 |
| C90 | C102 | 1.538372 |
| C90 | H91 | 1.110487 |
| C90 | C92 | 1.539320 |
| C92 | C95 | 1.539578 |
| C92 | H93 | 1.111416 |
| C92 | H94 | 1.109948 |
| C95 | C97 | 1.538817 |
| C95 | C107 | 1.539309 |
| C95 | H96 | 1.110979 |
| C97 | H98 | 1.111295 |
| C97 | H101 | 1.111752 |
| C97 | C99 | 1.539393 |
| C99 | C102 | 1.538918 |
| C99 | H100 | 1.111559 |
| C99 | C110 | 1.546456 |
| C102 | H104 | 1.111645 |
| C102 | H103 | 1.111576 |
| C107 | H109 | 1.109711 |
| C107 | H108 | 1.109265 |
| C110 | H111 | 1.106329 |
| C110 | H112 | 1.108921 |
| C113 | C114 | 1.557834 |
| C113 | C132 | 1.550247 |
| C113 | C135 | 1.550672 |
| C114 | C115 | 1.543293 |
| C114 | H131 | 1.104658 |
| C114 | H130 | 1.109626 |
| C115 | H116 | 1.110876 |
| C115 | C117 | 1.536588 |
| C115 | C127 | 1.540152 |
| C117 | H119 | 1.111441 |
| C117 | H118 | 1.111750 |
| C117 | C120 | 1.537162 |
| C120 | H121 | 1.111776 |
| C120 | C132 | 1.546319 |
| C120 | C122 | 1.539911 |
| C122 | C124 | 1.539290 |
| C122 | H123 | 1.111666 |
| C122 | H126 | 1.112131 |
| C124 | C127 | 1.540153 |
| C124 | H125 | 1.111306 |
| C124 | C135 | 1.540788 |
| C127 | H129 | 1.110120 |
| C127 | H128 | 1.111732 |
| C132 | H133 | 1.106796 |
| C132 | H134 | 1.098761 |
| C135 | H136 | 1.106635 |
| C135 | H137 | 1.108341 |
Solvation input
| CPCM Dielectric | -0.01835123Eh |
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 | -3076.36884911 | Eh |
| Nuclear Repulsion | 11995.03525806 | Eh |
| Electronic Energy | -15071.40410717 | Eh |
| One Electron Energy | -28172.71235590 | Eh |
| Two Electron Energy | 13101.30824873 | Eh |
| Potential Energy | -6062.32502817 | Eh |
| Kinetic Energy | 2985.95617906 | Eh |
| Virial Ratio | 2.03027930 | |
| MP2 Energy | -3081.58005946 | Eh |
| Dispersion correction | -0.136533573 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.58759 | 21.73032 | -2.85727 |
| y | 75.77700 | -73.61308 | 2.16392 |
| z | 64.08147 | -61.83204 | 2.24943 |
| μ [Debye] | 10.75589 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3076.36884911 | Eh |
| CPCM Dielectric | -0.01835123 | Eh |
| Nuclear Repulsion | 11995.03525806 | Eh |
| MP2 Energy | -3081.58005946 | Eh |
| Dispersion correction | -0.136533573 | Eh |
Report data
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