GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee15-ts-et1-et2/3h-ptbu3-6omee15-ts-et1-et2-orcasp 3h_ptbu3_6omee15_ts_et1_et2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5538 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H50BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O17 | 2.134080 |
| Pd1 | O2 | 1.981086 |
| Pd1 | P27 | 2.382359 |
| Pd1 | C72 | 2.114928 |
| O2 | H3 | 0.978114 |
| H4 | C8 | 1.108061 |
| H5 | C7 | 1.108771 |
| H6 | C7 | 1.108009 |
| C7 | C14 | 1.528679 |
| C7 | H11 | 1.105449 |
| C8 | H9 | 1.107546 |
| C8 | H10 | 1.107795 |
| C8 | C13 | 1.535510 |
| H12 | C15 | 1.108092 |
| C13 | C15 | 1.526578 |
| C13 | O23 | 1.446600 |
| C13 | C14 | 1.589736 |
| C14 | O18 | 1.443790 |
| C14 | C22 | 1.534917 |
| C15 | H16 | 1.105418 |
| C15 | H24 | 1.108773 |
| O17 | H19 | 0.977290 |
| O17 | B21 | 1.473068 |
| O18 | B21 | 1.410798 |
| H20 | C22 | 1.107885 |
| B21 | O23 | 1.407986 |
| C22 | H26 | 1.105180 |
| C22 | H25 | 1.107662 |
| P27 | C44 | 1.943926 |
| P27 | C35 | 1.938741 |
| P27 | C58 | 1.941129 |
| H28 | C30 | 1.102254 |
| H29 | C30 | 1.108372 |
| C30 | C35 | 1.547061 |
| C30 | H31 | 1.111415 |
| H32 | C34 | 1.104791 |
| H33 | C36 | 1.106129 |
| C34 | H39 | 1.106782 |
| C34 | H37 | 1.111319 |
| C34 | C35 | 1.539146 |
| C35 | C36 | 1.543249 |
| C36 | H38 | 1.108275 |
| C36 | H40 | 1.110827 |
| H41 | C43 | 1.111418 |
| H42 | C43 | 1.103089 |
| C43 | H48 | 1.109714 |
| C43 | C44 | 1.545646 |
| C44 | C46 | 1.541883 |
| C44 | C50 | 1.538422 |
| H45 | C46 | 1.105096 |
| C46 | H52 | 1.110869 |
| C46 | H47 | 1.105377 |
| H49 | C50 | 1.105675 |
| C50 | H51 | 1.105933 |
| C50 | H53 | 1.111569 |
| H54 | C56 | 1.106401 |
| H55 | C56 | 1.102140 |
| C56 | H57 | 1.111395 |
| C56 | C58 | 1.542914 |
| C58 | C59 | 1.540929 |
| C58 | C61 | 1.539429 |
| C59 | H65 | 1.104982 |
| C59 | H60 | 1.110634 |
| C59 | H66 | 1.107982 |
| C61 | H63 | 1.111437 |
| C61 | H64 | 1.105079 |
| C61 | H62 | 1.105909 |
| H67 | C69 | 1.100543 |
| H68 | C70 | 1.101767 |
| C69 | C72 | 1.440717 |
| C69 | C70 | 1.382970 |
| C70 | C73 | 1.432545 |
| H71 | C74 | 1.099948 |
| C72 | C75 | 1.400575 |
| C73 | C74 | 1.415059 |
| C73 | C76 | 1.445785 |
| C74 | C77 | 1.397823 |
| C75 | C76 | 1.423101 |
| C75 | H78 | 1.103839 |
| C76 | C79 | 1.423051 |
| C77 | C80 | 1.427080 |
| C77 | O83 | 1.361243 |
| C79 | H81 | 1.101418 |
| C79 | C80 | 1.387508 |
| C80 | H82 | 1.098034 |
| O83 | C84 | 1.414676 |
| C84 | H87 | 1.113277 |
| C84 | H86 | 1.113250 |
| C84 | H85 | 1.105877 |
Solvation input
| CPCM Dielectric | -0.01583882Eh |
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 |
| B | 1.9200 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2000.14514202 | Eh |
| Nuclear Repulsion | 5196.86771183 | Eh |
| Electronic Energy | -7197.01285385 | Eh |
| One Electron Energy | -13139.60898053 | Eh |
| Two Electron Energy | 5942.59612668 | Eh |
| Potential Energy | -3914.06144839 | Eh |
| Kinetic Energy | 1913.91630637 | Eh |
| Virial Ratio | 2.04505361 | |
| MP2 Energy | -2003.37244042 | Eh |
| Dispersion correction | -0.074498641 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.12071 | 29.98122 | 0.86051 |
| y | 6.03540 | -4.67516 | 1.36023 |
| z | 27.08445 | -26.23625 | 0.84820 |
| μ [Debye] | 4.62451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.14514202 | Eh |
| CPCM Dielectric | -0.01583882 | Eh |
| Nuclear Repulsion | 5196.86771183 | Eh |
| MP2 Energy | -2003.37244042 | Eh |
| Dispersion correction | -0.074498641 | Eh |
Report data
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