GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-37-yb/3aa-adbrettphos-37-yb-orcasp 3aa-adbrettphos-37-yb-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5092 |
| 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 | O4 | 2.113587 |
| Pd1 | O2 | 2.027845 |
| Pd1 | C40 | 2.341620 |
| Pd1 | P31 | 2.268345 |
| O2 | H3 | 1.000989 |
| O4 | B7 | 1.566619 |
| O4 | H6 | 0.977410 |
| O5 | B7 | 1.449286 |
| O5 | H26 | 0.993261 |
| B7 | C9 | 1.621358 |
| B7 | O8 | 1.488976 |
| O8 | H27 | 0.973723 |
| C9 | C11 | 1.430920 |
| C9 | C10 | 1.394561 |
| C10 | C14 | 1.426374 |
| C10 | H21 | 1.104799 |
| C11 | H19 | 1.100990 |
| C11 | C12 | 1.386683 |
| C12 | H20 | 1.102386 |
| C12 | C13 | 1.426778 |
| C13 | C14 | 1.443850 |
| C13 | C18 | 1.425629 |
| C14 | C15 | 1.426727 |
| C15 | C16 | 1.387855 |
| C15 | H24 | 1.102144 |
| C16 | H25 | 1.101027 |
| C16 | C17 | 1.421937 |
| C17 | H22 | 1.100894 |
| C17 | C18 | 1.388155 |
| C18 | H23 | 1.101854 |
| O28 | H29 | 1.001465 |
| O28 | H30 | 0.976621 |
| P31 | C113 | 1.911425 |
| P31 | C32 | 1.857816 |
| P31 | C88 | 1.911820 |
| C32 | C39 | 1.415867 |
| C32 | C33 | 1.423578 |
| C33 | C34 | 1.402673 |
| C33 | O83 | 1.361671 |
| C34 | H35 | 1.097540 |
| C34 | C36 | 1.402289 |
| C36 | H37 | 1.097656 |
| C36 | C38 | 1.401898 |
| C38 | C39 | 1.425292 |
| C38 | O78 | 1.365830 |
| C39 | C40 | 1.514245 |
| C40 | C41 | 1.451188 |
| C40 | C67 | 1.453263 |
| C41 | C52 | 1.407879 |
| C41 | C42 | 1.524826 |
| C42 | C47 | 1.536681 |
| C42 | C43 | 1.543423 |
| C42 | H51 | 1.105784 |
| C43 | H45 | 1.109562 |
| C43 | H46 | 1.105195 |
| C43 | H44 | 1.109108 |
| C47 | H49 | 1.108911 |
| C47 | H48 | 1.107910 |
| C47 | H50 | 1.109504 |
| C52 | C54 | 1.401137 |
| C52 | H53 | 1.098168 |
| C54 | C65 | 1.413475 |
| C54 | C55 | 1.520609 |
| C55 | H56 | 1.112757 |
| C55 | C61 | 1.541656 |
| C55 | C57 | 1.530603 |
| C57 | H60 | 1.107532 |
| C57 | H58 | 1.110253 |
| C57 | H59 | 1.107581 |
| C61 | H64 | 1.108763 |
| C61 | H62 | 1.109978 |
| C61 | H63 | 1.108696 |
| C65 | H66 | 1.101914 |
| C65 | C67 | 1.400059 |
| C67 | C68 | 1.521887 |
| C68 | C70 | 1.539706 |
| C68 | C74 | 1.539273 |
| C68 | H69 | 1.107015 |
| C70 | H72 | 1.109712 |
| C70 | H71 | 1.105317 |
| C70 | H73 | 1.109126 |
| C74 | H77 | 1.108895 |
| C74 | H76 | 1.108021 |
| C74 | H75 | 1.109432 |
| O78 | C79 | 1.414968 |
| C79 | H80 | 1.105350 |
| C79 | H81 | 1.113270 |
| C79 | H82 | 1.113064 |
| O83 | C84 | 1.414702 |
| C84 | H85 | 1.105955 |
| C84 | H87 | 1.112344 |
| C84 | H86 | 1.112688 |
| C88 | C110 | 1.546000 |
| C88 | C89 | 1.546527 |
| C88 | C107 | 1.551771 |
| C89 | H106 | 1.108800 |
| C89 | C90 | 1.546342 |
| C89 | H105 | 1.106367 |
| C90 | H91 | 1.111471 |
| C90 | C102 | 1.539255 |
| C90 | C92 | 1.539598 |
| C92 | C95 | 1.539081 |
| C92 | H93 | 1.111497 |
| C92 | H94 | 1.111659 |
| C95 | H96 | 1.110626 |
| C95 | C107 | 1.542001 |
| C95 | C97 | 1.539141 |
| C97 | H101 | 1.110319 |
| C97 | C99 | 1.538962 |
| C97 | H98 | 1.111450 |
| C99 | C102 | 1.538755 |
| C99 | C110 | 1.540148 |
| C99 | H100 | 1.111276 |
| C102 | H103 | 1.111300 |
| C102 | H104 | 1.111838 |
| C107 | H109 | 1.109196 |
| C107 | H108 | 1.107791 |
| C110 | H111 | 1.110543 |
| C110 | H112 | 1.106624 |
| C113 | C132 | 1.554502 |
| C113 | C114 | 1.545068 |
| C113 | C135 | 1.546781 |
| C114 | H130 | 1.105028 |
| C114 | H131 | 1.110298 |
| C114 | C115 | 1.541124 |
| C115 | H116 | 1.111316 |
| C115 | C117 | 1.539938 |
| C115 | C127 | 1.539272 |
| C117 | C120 | 1.539040 |
| C117 | H118 | 1.111440 |
| C117 | H119 | 1.110235 |
| C120 | C122 | 1.538273 |
| C120 | C132 | 1.541050 |
| C120 | H121 | 1.110249 |
| C122 | C124 | 1.539030 |
| C122 | H123 | 1.111440 |
| C122 | H126 | 1.111647 |
| C124 | C127 | 1.540176 |
| C124 | H125 | 1.111490 |
| C124 | C135 | 1.545768 |
| C127 | H129 | 1.112209 |
| C127 | H128 | 1.111233 |
| C132 | H133 | 1.108094 |
| C132 | H134 | 1.106488 |
| C135 | H136 | 1.104206 |
| C135 | H137 | 1.107746 |
Solvation input
| CPCM Dielectric | -0.02382471Eh |
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 | -3076.39903016 | Eh |
| Nuclear Repulsion | 11989.99334801 | Eh |
| Electronic Energy | -15066.39237817 | Eh |
| One Electron Energy | -28161.25253669 | Eh |
| Two Electron Energy | 13094.86015853 | Eh |
| Potential Energy | -6062.23525705 | Eh |
| Kinetic Energy | 2985.83622689 | Eh |
| Virial Ratio | 2.03033080 | |
| MP2 Energy | -3081.61587945 | Eh |
| Dispersion correction | -0.136744323 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.95599 | 17.45300 | -4.50299 |
| y | 27.42894 | -22.70917 | 4.71978 |
| z | -43.75731 | 40.86223 | -2.89508 |
| μ [Debye] | 18.14045 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3076.39903016 | Eh |
| CPCM Dielectric | -0.02382471 | Eh |
| Nuclear Repulsion | 11989.99334801 | Eh |
| MP2 Energy | -3081.61587945 | Eh |
| Dispersion correction | -0.136744323 | Eh |
Report data
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