GENERAL INFO
| Title: | /3r-adbrettphos/3r-adbrettphos-06-c2-h2o 3r-adbrettphos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/714 |
| 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 | 2.178385 |
| Pd1 | C17 | 1.976377 |
| Pd1 | O7 | 2.227878 |
| Pd1 | P31 | 2.284269 |
| O2 | H3 | 0.975981 |
| O2 | B4 | 1.550598 |
| B4 | O5 | 1.432320 |
| B4 | O6 | 1.463568 |
| B4 | O7 | 1.508453 |
| O5 | H29 | 0.972148 |
| O6 | H30 | 0.972804 |
| O7 | H8 | 0.993251 |
| O9 | H10 | 0.998788 |
| O9 | H11 | 0.980588 |
| H12 | C14 | 1.102471 |
| H13 | C15 | 1.102050 |
| C14 | C17 | 1.434753 |
| C14 | C15 | 1.387602 |
| C15 | C18 | 1.425683 |
| H16 | C19 | 1.101589 |
| C17 | C20 | 1.390522 |
| C18 | C19 | 1.424978 |
| C18 | C21 | 1.442197 |
| C19 | C22 | 1.388302 |
| C20 | H24 | 1.098021 |
| C20 | C21 | 1.427564 |
| C21 | C25 | 1.426402 |
| C22 | C26 | 1.421648 |
| C22 | H23 | 1.100543 |
| C25 | H27 | 1.101661 |
| C25 | C26 | 1.387971 |
| C26 | H28 | 1.100887 |
| P31 | C57 | 1.945479 |
| P31 | C32 | 1.924275 |
| P31 | C82 | 1.905442 |
| C32 | C51 | 1.558747 |
| C32 | C54 | 1.542562 |
| C32 | C33 | 1.543446 |
| C33 | H35 | 1.099671 |
| C33 | C36 | 1.541340 |
| C33 | H34 | 1.104721 |
| C36 | C48 | 1.537962 |
| C36 | C38 | 1.536701 |
| C36 | H37 | 1.111301 |
| C38 | H47 | 1.111681 |
| C38 | H39 | 1.110852 |
| C38 | C40 | 1.537511 |
| C40 | H41 | 1.110713 |
| C40 | C51 | 1.542482 |
| C40 | C42 | 1.540660 |
| C42 | C43 | 1.539009 |
| C42 | H46 | 1.111420 |
| C42 | H45 | 1.111865 |
| C43 | C54 | 1.544273 |
| C43 | H44 | 1.111371 |
| C43 | C48 | 1.537991 |
| C48 | H49 | 1.108858 |
| C48 | H50 | 1.111950 |
| C51 | H53 | 1.103638 |
| C51 | H52 | 1.111459 |
| C54 | H56 | 1.107769 |
| C54 | H55 | 1.105360 |
| C57 | C76 | 1.550500 |
| C57 | C79 | 1.542139 |
| C57 | C58 | 1.549570 |
| C58 | H59 | 1.108035 |
| C58 | C61 | 1.541903 |
| C58 | H60 | 1.105902 |
| C61 | H62 | 1.110883 |
| C61 | C73 | 1.539880 |
| C61 | C63 | 1.536684 |
| C63 | H72 | 1.111430 |
| C63 | C65 | 1.536736 |
| C63 | H64 | 1.110441 |
| C65 | C76 | 1.542437 |
| C65 | H66 | 1.111033 |
| C65 | C67 | 1.538775 |
| C67 | H71 | 1.111416 |
| C67 | C68 | 1.538250 |
| C67 | H70 | 1.111583 |
| C68 | H69 | 1.111552 |
| C68 | C79 | 1.545534 |
| C68 | C73 | 1.539623 |
| C73 | H74 | 1.111915 |
| C73 | H75 | 1.111353 |
| C76 | H77 | 1.104171 |
| C76 | H78 | 1.105912 |
| C79 | H81 | 1.108951 |
| C79 | H80 | 1.103319 |
| C82 | C83 | 1.442462 |
| C82 | C99 | 1.432945 |
| C83 | C84 | 1.401196 |
| C83 | O94 | 1.361484 |
| C84 | H85 | 1.096673 |
| C84 | C86 | 1.394992 |
| C86 | C88 | 1.397904 |
| C86 | H87 | 1.097245 |
| C88 | O89 | 1.369190 |
| C88 | C99 | 1.433657 |
| O89 | C90 | 1.413086 |
| C90 | H91 | 1.105682 |
| C90 | H92 | 1.113635 |
| C90 | H93 | 1.113459 |
| O94 | C95 | 1.418806 |
| C95 | H97 | 1.105512 |
| C95 | H96 | 1.112380 |
| C95 | H98 | 1.112585 |
| C99 | C100 | 1.512030 |
| C100 | C127 | 1.423897 |
| C100 | C101 | 1.429755 |
| C101 | C102 | 1.531902 |
| C101 | C112 | 1.406619 |
| C102 | C103 | 1.541828 |
| C102 | H107 | 1.109327 |
| C102 | C108 | 1.536445 |
| C103 | H104 | 1.104056 |
| C103 | H106 | 1.108642 |
| C103 | H105 | 1.110116 |
| C108 | H110 | 1.109614 |
| C108 | H111 | 1.106484 |
| C108 | H109 | 1.106825 |
| C112 | H113 | 1.100476 |
| C112 | C114 | 1.403453 |
| C114 | C115 | 1.402553 |
| C114 | C117 | 1.522219 |
| C115 | C127 | 1.407128 |
| C115 | H116 | 1.101042 |
| C117 | H118 | 1.112092 |
| C117 | C119 | 1.539073 |
| C117 | C123 | 1.537232 |
| C119 | H121 | 1.110038 |
| C119 | H122 | 1.109629 |
| C119 | H120 | 1.108310 |
| C123 | H126 | 1.109293 |
| C123 | H125 | 1.109895 |
| C123 | H124 | 1.107926 |
| C127 | C128 | 1.527279 |
| C128 | C134 | 1.539042 |
| C128 | H129 | 1.106310 |
| C128 | C130 | 1.541255 |
| C130 | H132 | 1.110089 |
| C130 | H131 | 1.109758 |
| C130 | H133 | 1.104214 |
| C134 | H135 | 1.109076 |
| C134 | H136 | 1.109467 |
| C134 | H137 | 1.106430 |
Solvation input
| CPCM Dielectric | -0.01905044Eh |
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 | -3076.42224086 | Eh |
| Nuclear Repulsion | 12150.44580763 | Eh |
| Electronic Energy | -15226.86804849 | Eh |
| One Electron Energy | -28482.35681544 | Eh |
| Two Electron Energy | 13255.48876695 | Eh |
| Potential Energy | -6062.36360470 | Eh |
| Kinetic Energy | 2985.94136384 | Eh |
| Virial Ratio | 2.03030230 | |
| MP2 Energy | -3081.64244599 | Eh |
| Dispersion correction | -0.138677546 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -230.11835 | 227.61842 | -2.49993 |
| y | 86.86438 | -85.95787 | 0.90650 |
| z | 17.58304 | -16.44474 | 1.13830 |
| μ [Debye] | 7.35241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3076.42224086 | Eh |
| CPCM Dielectric | -0.01905044 | Eh |
| Nuclear Repulsion | 12150.44580763 | Eh |
| MP2 Energy | -3081.64244599 | Eh |
| Dispersion correction | -0.138677546 | Eh |
Report data
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