GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee07-ts-ec2-ec3/3h-ptbu3-6omee07-ts-ec2-ec3-orcasp 3h_ptbu3_6omee07_ts_ec2_ec3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5548 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H52BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O25 | 2.221240 |
| Pd1 | C75 | 1.955366 |
| Pd1 | P30 | 2.283485 |
| O2 | H3 | 0.972281 |
| O2 | B4 | 1.481629 |
| B4 | O20 | 1.486647 |
| B4 | O10 | 1.443697 |
| B4 | O25 | 1.520443 |
| H5 | C6 | 1.109262 |
| C6 | C12 | 1.529577 |
| C6 | H7 | 1.108112 |
| C6 | H8 | 1.105720 |
| H9 | C11 | 1.107425 |
| O10 | C12 | 1.425894 |
| C11 | C12 | 1.540216 |
| C11 | H15 | 1.108202 |
| C11 | H13 | 1.108617 |
| C12 | C18 | 1.581488 |
| H14 | C17 | 1.108705 |
| H16 | C17 | 1.108051 |
| C17 | H22 | 1.108842 |
| C17 | C18 | 1.538692 |
| C18 | C21 | 1.527122 |
| C18 | O20 | 1.436115 |
| H19 | C21 | 1.108845 |
| C21 | H23 | 1.105681 |
| C21 | H24 | 1.108957 |
| O25 | H26 | 0.972511 |
| O27 | H29 | 1.003984 |
| O27 | H28 | 0.975768 |
| P30 | C61 | 1.956051 |
| P30 | C38 | 1.950162 |
| P30 | C47 | 1.947418 |
| H31 | C33 | 1.110886 |
| H32 | C33 | 1.101642 |
| C33 | H34 | 1.102022 |
| C33 | C38 | 1.542182 |
| H35 | C37 | 1.110577 |
| H36 | C39 | 1.103402 |
| C37 | H42 | 1.104493 |
| C37 | C38 | 1.542071 |
| C37 | H40 | 1.105921 |
| C38 | C39 | 1.541879 |
| C39 | H43 | 1.110943 |
| C39 | H41 | 1.106102 |
| H44 | C46 | 1.110811 |
| H45 | C46 | 1.108651 |
| C46 | C47 | 1.543412 |
| C46 | H51 | 1.103118 |
| C47 | C49 | 1.539035 |
| C47 | C53 | 1.540273 |
| H48 | C49 | 1.111348 |
| C49 | H50 | 1.105577 |
| C49 | H55 | 1.103956 |
| H52 | C53 | 1.108631 |
| C53 | H54 | 1.105234 |
| C53 | H56 | 1.110604 |
| H57 | C59 | 1.106099 |
| H58 | C59 | 1.105120 |
| C59 | C61 | 1.539210 |
| C59 | H60 | 1.110971 |
| C61 | C62 | 1.542032 |
| C61 | C64 | 1.545242 |
| C62 | H69 | 1.106295 |
| C62 | H63 | 1.110727 |
| C62 | H68 | 1.106779 |
| C64 | H67 | 1.104218 |
| C64 | H65 | 1.110927 |
| C64 | H66 | 1.108810 |
| H70 | C72 | 1.100739 |
| H71 | C73 | 1.101879 |
| C72 | C73 | 1.387790 |
| C72 | C75 | 1.431873 |
| C73 | C76 | 1.428759 |
| H74 | C77 | 1.100100 |
| C75 | C78 | 1.391232 |
| C76 | C79 | 1.444463 |
| C76 | C77 | 1.418377 |
| C77 | C80 | 1.395511 |
| C78 | C79 | 1.428976 |
| C78 | H81 | 1.101703 |
| C79 | C82 | 1.422892 |
| C80 | O86 | 1.365000 |
| C80 | C83 | 1.426461 |
| C82 | H84 | 1.101415 |
| C82 | C83 | 1.388621 |
| C83 | H85 | 1.098271 |
| O86 | C87 | 1.412901 |
| C87 | H89 | 1.113845 |
| C87 | H88 | 1.113785 |
| C87 | H90 | 1.106121 |
Solvation input
| CPCM Dielectric | -0.01647380Eh |
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 | -2076.45988335 | Eh |
| Nuclear Repulsion | 5468.25326906 | Eh |
| Electronic Energy | -7544.71315241 | Eh |
| One Electron Energy | -13787.00371994 | Eh |
| Two Electron Energy | 6242.29056753 | Eh |
| Potential Energy | -4066.62161371 | Eh |
| Kinetic Energy | 1990.16173036 | Eh |
| Virial Ratio | 2.04336238 | |
| MP2 Energy | -2079.80954242 | Eh |
| Dispersion correction | -0.077255363 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.01436 | 12.75812 | -1.25624 |
| y | 2.72964 | -4.09960 | -1.36996 |
| z | 21.82570 | -21.75498 | 0.07072 |
| μ [Debye] | 4.72797 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2076.45988335 | Eh |
| CPCM Dielectric | -0.0164738 | Eh |
| Nuclear Repulsion | 5468.25326906 | Eh |
| MP2 Energy | -2079.80954242 | Eh |
| Dispersion correction | -0.077255363 | Eh |
Report data
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