GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-45-p1-h2o 9e-pcbu3-45-p1-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/423 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H52O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C5 | 2.030644 |
| Pd1 | O2 | 2.077964 |
| Pd1 | P57 | 2.279132 |
| Pd1 | P23 | 2.422585 |
| O2 | H3 | 0.977639 |
| O4 | H22 | 1.004009 |
| O4 | H91 | 0.978910 |
| C5 | C7 | 1.430886 |
| C5 | C6 | 1.393907 |
| C6 | C10 | 1.428586 |
| C6 | H17 | 1.102550 |
| C7 | H15 | 1.102163 |
| C7 | C8 | 1.388753 |
| C8 | H16 | 1.102429 |
| C8 | C9 | 1.425997 |
| C9 | C14 | 1.425640 |
| C9 | C10 | 1.443130 |
| C10 | C11 | 1.426700 |
| C11 | C12 | 1.387207 |
| C11 | H20 | 1.101961 |
| C12 | C13 | 1.421887 |
| C12 | H21 | 1.100891 |
| C13 | C14 | 1.387458 |
| C13 | H18 | 1.100670 |
| C14 | H19 | 1.101642 |
| P23 | C46 | 1.845399 |
| P23 | C24 | 1.863318 |
| P23 | C35 | 1.864795 |
| C24 | H31 | 1.110498 |
| C24 | C25 | 1.555377 |
| C24 | C32 | 1.556321 |
| C25 | C27 | 1.548640 |
| C25 | H26 | 1.109509 |
| C25 | H30 | 1.110904 |
| C27 | C32 | 1.550564 |
| C27 | H28 | 1.109428 |
| C27 | H29 | 1.108440 |
| C32 | H34 | 1.109078 |
| C32 | H33 | 1.108278 |
| C35 | H42 | 1.109589 |
| C35 | C36 | 1.560462 |
| C35 | C43 | 1.557976 |
| C36 | H37 | 1.107746 |
| C36 | C39 | 1.548341 |
| C36 | H38 | 1.108613 |
| C39 | H41 | 1.108239 |
| C39 | H40 | 1.108627 |
| C39 | C43 | 1.548850 |
| C43 | H45 | 1.108742 |
| C43 | H44 | 1.108350 |
| C46 | C47 | 1.552864 |
| C46 | H56 | 1.109927 |
| C46 | C53 | 1.554146 |
| C47 | H48 | 1.110858 |
| C47 | C49 | 1.552269 |
| C47 | H52 | 1.107248 |
| C49 | H50 | 1.108580 |
| C49 | H51 | 1.108329 |
| C49 | C53 | 1.552007 |
| C53 | H54 | 1.106442 |
| C53 | H55 | 1.108532 |
| P57 | C69 | 1.855565 |
| P57 | C80 | 1.859461 |
| P57 | C58 | 1.858020 |
| C58 | C66 | 1.558592 |
| C58 | H65 | 1.104346 |
| C58 | C59 | 1.558593 |
| C59 | C61 | 1.552574 |
| C59 | H60 | 1.108187 |
| C59 | H64 | 1.107890 |
| C61 | H62 | 1.107312 |
| C61 | H63 | 1.107765 |
| C61 | C66 | 1.551084 |
| C66 | H68 | 1.109530 |
| C66 | H67 | 1.108278 |
| C69 | C77 | 1.557850 |
| C69 | C70 | 1.555056 |
| C69 | H76 | 1.110685 |
| C70 | H72 | 1.108800 |
| C70 | C73 | 1.550794 |
| C70 | H71 | 1.107572 |
| C73 | C77 | 1.551178 |
| C73 | H75 | 1.108615 |
| C73 | H74 | 1.108270 |
| C77 | H79 | 1.105346 |
| C77 | H78 | 1.107521 |
| C80 | C81 | 1.554938 |
| C80 | H90 | 1.110391 |
| C80 | C87 | 1.557296 |
| C81 | H86 | 1.108291 |
| C81 | C83 | 1.549879 |
| C81 | H82 | 1.107231 |
| C83 | H84 | 1.107251 |
| C83 | H85 | 1.108673 |
| C83 | C87 | 1.551080 |
| C87 | H89 | 1.107845 |
| C87 | H88 | 1.104214 |
Solvation input
| CPCM Dielectric | -0.01575790Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2282.17594811 | Eh |
| Nuclear Repulsion | 5896.21547722 | Eh |
| Electronic Energy | -8178.39142533 | Eh |
| One Electron Energy | -14920.48944449 | Eh |
| Two Electron Energy | 6742.09801916 | Eh |
| Potential Energy | -4477.79608793 | Eh |
| Kinetic Energy | 2195.62013982 | Eh |
| Virial Ratio | 2.03942203 | |
| MP2 Energy | -2285.47557991 | Eh |
| Dispersion correction | -0.085248698 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.43066 | -17.46916 | 1.96151 |
| y | -44.84433 | 41.42446 | -3.41987 |
| z | -1.38086 | 1.63455 | 0.25369 |
| μ [Debye] | 10.04168 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2282.17594811 | Eh |
| CPCM Dielectric | -0.0157579 | Eh |
| Nuclear Repulsion | 5896.21547722 | Eh |
| MP2 Energy | -2285.47557991 | Eh |
| Dispersion correction | -0.085248698 | Eh |
Report data
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