GENERAL INFO
| Title: | /3q-adjohnphos/3q-adjohnphos-00-lpdoh2 3q-adjohnphos-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/749 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C64H82O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 1.999740 |
| Pd1 | P11 | 2.275431 |
| Pd1 | O2 | 2.103488 |
| Pd1 | O9 | 2.124218 |
| O2 | H3 | 0.981994 |
| O2 | Pd6 | 2.114904 |
| O4 | H5 | 0.979798 |
| Pd6 | O7 | 2.002549 |
| Pd6 | P12 | 2.272612 |
| Pd6 | O9 | 2.088267 |
| O7 | H8 | 0.980493 |
| O9 | H10 | 0.978962 |
| P11 | C130 | 1.930037 |
| P11 | C13 | 1.855828 |
| P11 | C80 | 1.913609 |
| P12 | C55 | 1.927826 |
| P12 | C34 | 1.855145 |
| P12 | C105 | 1.911858 |
| C13 | C14 | 1.415766 |
| C13 | C22 | 1.425668 |
| C14 | H15 | 1.096729 |
| C14 | C16 | 1.399248 |
| C16 | C18 | 1.401315 |
| C16 | H17 | 1.100367 |
| C18 | H19 | 1.100602 |
| C18 | C20 | 1.397915 |
| C20 | H21 | 1.100329 |
| C20 | C22 | 1.416580 |
| C22 | C23 | 1.490920 |
| C23 | C32 | 1.412645 |
| C23 | C24 | 1.411148 |
| C24 | C26 | 1.403970 |
| C24 | H25 | 1.096397 |
| C26 | H27 | 1.099253 |
| C26 | C28 | 1.401622 |
| C28 | H29 | 1.099368 |
| C28 | C30 | 1.404236 |
| C30 | C32 | 1.402948 |
| C30 | H31 | 1.101018 |
| C32 | H33 | 1.100512 |
| C34 | C35 | 1.423483 |
| C34 | C53 | 1.414977 |
| C35 | C47 | 1.414153 |
| C35 | C36 | 1.500447 |
| C36 | C37 | 1.411239 |
| C36 | C45 | 1.412585 |
| C37 | H38 | 1.098246 |
| C37 | C39 | 1.404053 |
| C39 | C41 | 1.406036 |
| C39 | H40 | 1.101450 |
| C41 | C43 | 1.404890 |
| C41 | H42 | 1.100157 |
| C43 | H44 | 1.100875 |
| C43 | C45 | 1.402883 |
| C45 | H46 | 1.098787 |
| C47 | C49 | 1.399552 |
| C47 | H48 | 1.100563 |
| C49 | C51 | 1.401227 |
| C49 | H50 | 1.100550 |
| C51 | H52 | 1.100392 |
| C51 | C53 | 1.399866 |
| C53 | H54 | 1.097774 |
| C55 | C74 | 1.553130 |
| C55 | C77 | 1.555289 |
| C55 | C56 | 1.546880 |
| C56 | H58 | 1.108808 |
| C56 | C59 | 1.546296 |
| C56 | H57 | 1.109313 |
| C59 | H60 | 1.111373 |
| C59 | C61 | 1.539548 |
| C59 | C71 | 1.538785 |
| C61 | H70 | 1.111623 |
| C61 | H62 | 1.111898 |
| C61 | C63 | 1.538793 |
| C63 | C65 | 1.539621 |
| C63 | C74 | 1.541841 |
| C63 | H64 | 1.111010 |
| C65 | H68 | 1.109875 |
| C65 | C66 | 1.539546 |
| C65 | H69 | 1.111805 |
| C66 | C71 | 1.537930 |
| C66 | C77 | 1.540824 |
| C66 | H67 | 1.111192 |
| C71 | H72 | 1.111835 |
| C71 | H73 | 1.111513 |
| C74 | H75 | 1.108501 |
| C74 | H76 | 1.108157 |
| C77 | H78 | 1.110248 |
| C77 | H79 | 1.108065 |
| C80 | C99 | 1.548748 |
| C80 | C102 | 1.548681 |
| C80 | C81 | 1.551861 |
| C81 | H82 | 1.107446 |
| C81 | C84 | 1.541273 |
| C81 | H83 | 1.111355 |
| C84 | C96 | 1.537721 |
| C84 | H85 | 1.110768 |
| C84 | C86 | 1.540498 |
| C86 | H87 | 1.110885 |
| C86 | H95 | 1.111279 |
| C86 | C88 | 1.539817 |
| C88 | H89 | 1.111649 |
| C88 | C99 | 1.540162 |
| C88 | C90 | 1.539548 |
| C90 | H93 | 1.111812 |
| C90 | C91 | 1.540073 |
| C90 | H94 | 1.111270 |
| C91 | C96 | 1.538583 |
| C91 | H92 | 1.111114 |
| C91 | C102 | 1.547492 |
| C96 | H97 | 1.111275 |
| C96 | H98 | 1.111606 |
| C99 | H100 | 1.106089 |
| C99 | H101 | 1.109256 |
| C102 | H104 | 1.106436 |
| C102 | H103 | 1.108458 |
| C105 | C124 | 1.548078 |
| C105 | C127 | 1.547340 |
| C105 | C106 | 1.549756 |
| C106 | H107 | 1.110848 |
| C106 | C109 | 1.540922 |
| C106 | H108 | 1.102208 |
| C109 | H110 | 1.111176 |
| C109 | C121 | 1.540624 |
| C109 | C111 | 1.537600 |
| C111 | H120 | 1.111475 |
| C111 | C113 | 1.538024 |
| C111 | H112 | 1.111497 |
| C113 | C115 | 1.541052 |
| C113 | C124 | 1.547702 |
| C113 | H114 | 1.111194 |
| C115 | H118 | 1.111907 |
| C115 | H119 | 1.111448 |
| C115 | C116 | 1.539664 |
| C116 | H117 | 1.111424 |
| C116 | C127 | 1.540062 |
| C116 | C121 | 1.539925 |
| C121 | H123 | 1.111388 |
| C121 | H122 | 1.110292 |
| C124 | H125 | 1.109576 |
| C124 | H126 | 1.103774 |
| C127 | H128 | 1.108313 |
| C127 | H129 | 1.110943 |
| C130 | C152 | 1.552604 |
| C130 | C149 | 1.555365 |
| C130 | C131 | 1.548237 |
| C131 | H133 | 1.108926 |
| C131 | C134 | 1.546677 |
| C131 | H132 | 1.108649 |
| C134 | C136 | 1.538989 |
| C134 | H135 | 1.111375 |
| C134 | C146 | 1.539696 |
| C136 | C138 | 1.538406 |
| C136 | H137 | 1.112000 |
| C136 | H145 | 1.111448 |
| C138 | C140 | 1.539221 |
| C138 | H139 | 1.111598 |
| C138 | C149 | 1.540450 |
| C140 | H143 | 1.110018 |
| C140 | H144 | 1.111802 |
| C140 | C141 | 1.539597 |
| C141 | C146 | 1.539035 |
| C141 | C152 | 1.541567 |
| C141 | H142 | 1.110914 |
| C146 | H147 | 1.111731 |
| C146 | H148 | 1.111674 |
| C149 | H150 | 1.109972 |
| C149 | H151 | 1.108318 |
| C152 | H153 | 1.108789 |
| C152 | H154 | 1.109153 |
Solvation input
| CPCM Dielectric | -0.01925447Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3717.60837319 | Eh |
| Nuclear Repulsion | 15229.64165114 | Eh |
| Electronic Energy | -18947.25002433 | Eh |
| One Electron Energy | -35560.17783137 | Eh |
| Two Electron Energy | 16612.92780704 | Eh |
| Potential Energy | -7263.70039599 | Eh |
| Kinetic Energy | 3546.09202280 | Eh |
| Virial Ratio | 2.04836771 | |
| MP2 Energy | -3723.63454713 | Eh |
| Dispersion correction | -0.170640948 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.05274 | 5.12773 | 0.07499 |
| y | 2.12982 | -2.01038 | 0.11944 |
| z | 7.43802 | -7.98229 | -0.54427 |
| μ [Debye] | 1.42911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3717.60837319 | Eh |
| CPCM Dielectric | -0.01925447 | Eh |
| Nuclear Repulsion | 15229.64165114 | Eh |
| MP2 Energy | -3723.63454713 | Eh |
| Dispersion correction | -0.170640948 | Eh |
Report data
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