GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee05-ec2/3h-ptbu3-6omee05-ec2-orcasp 3h_ptbu3_6omee05_ec2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5552 |
| 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 | O25 | 2.241471 |
| Pd1 | O2 | 2.148872 |
| Pd1 | P27 | 2.291880 |
| Pd1 | C72 | 1.968937 |
| O2 | B4 | 1.530158 |
| O2 | H3 | 0.976368 |
| B4 | O20 | 1.434268 |
| B4 | O10 | 1.447144 |
| B4 | O25 | 1.527409 |
| H5 | C6 | 1.106796 |
| C6 | H8 | 1.108348 |
| C6 | H7 | 1.108313 |
| C6 | C12 | 1.538624 |
| H9 | C11 | 1.109078 |
| O10 | C12 | 1.433978 |
| C11 | H15 | 1.108670 |
| C11 | H13 | 1.105739 |
| C11 | C12 | 1.528074 |
| C12 | C18 | 1.585407 |
| H14 | C17 | 1.109228 |
| H16 | C17 | 1.108402 |
| C17 | C18 | 1.528705 |
| C17 | H22 | 1.105699 |
| C18 | C21 | 1.538245 |
| C18 | O20 | 1.434065 |
| H19 | C21 | 1.107899 |
| C21 | H23 | 1.107633 |
| C21 | H24 | 1.108540 |
| O25 | H26 | 0.975937 |
| P27 | C35 | 1.943143 |
| P27 | C58 | 1.946127 |
| P27 | C44 | 1.949641 |
| H28 | C30 | 1.105130 |
| H29 | C30 | 1.108391 |
| C30 | C35 | 1.540710 |
| C30 | H31 | 1.110589 |
| H32 | C34 | 1.104120 |
| H33 | C36 | 1.108543 |
| C34 | C35 | 1.539580 |
| C34 | H39 | 1.111164 |
| C34 | H37 | 1.105391 |
| C35 | C36 | 1.543139 |
| C36 | H40 | 1.102378 |
| C36 | H38 | 1.110835 |
| H41 | C43 | 1.106433 |
| H42 | C43 | 1.110716 |
| C43 | H48 | 1.106054 |
| C43 | C44 | 1.541843 |
| C44 | C50 | 1.539082 |
| C44 | C46 | 1.546659 |
| H45 | C46 | 1.109958 |
| C46 | H52 | 1.111457 |
| C46 | H47 | 1.104036 |
| H49 | C50 | 1.110794 |
| C50 | H53 | 1.105195 |
| C50 | H51 | 1.106059 |
| H54 | C56 | 1.110678 |
| H55 | C56 | 1.102275 |
| C56 | H57 | 1.102382 |
| C56 | C58 | 1.542398 |
| C58 | C59 | 1.541276 |
| C58 | C61 | 1.542116 |
| C59 | H65 | 1.103750 |
| C59 | H60 | 1.110777 |
| C59 | H66 | 1.105900 |
| C61 | H63 | 1.105450 |
| C61 | H64 | 1.110416 |
| C61 | H62 | 1.104574 |
| H67 | C69 | 1.100920 |
| H68 | C70 | 1.101737 |
| C69 | C72 | 1.430879 |
| C69 | C70 | 1.386959 |
| C70 | C73 | 1.428845 |
| H71 | C74 | 1.100075 |
| C72 | C75 | 1.391393 |
| C73 | C76 | 1.443868 |
| C73 | C74 | 1.418330 |
| C74 | C77 | 1.395508 |
| C75 | C76 | 1.429766 |
| C75 | H78 | 1.102185 |
| C76 | C79 | 1.422422 |
| C77 | O83 | 1.364986 |
| C77 | C80 | 1.426335 |
| C79 | C80 | 1.388805 |
| C79 | H81 | 1.101474 |
| C80 | H82 | 1.098248 |
| O83 | C84 | 1.412866 |
| C84 | H85 | 1.113876 |
| C84 | H86 | 1.106143 |
| C84 | H87 | 1.113772 |
Solvation input
| CPCM Dielectric | -0.01613575Eh |
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 | -2000.21029006 | Eh |
| Nuclear Repulsion | 5189.10836311 | Eh |
| Electronic Energy | -7189.31865318 | Eh |
| One Electron Energy | -13123.63796333 | Eh |
| Two Electron Energy | 5934.31931015 | Eh |
| Potential Energy | -3914.23364723 | Eh |
| Kinetic Energy | 1914.02335716 | Eh |
| Virial Ratio | 2.04502920 | |
| MP2 Energy | -2003.43727399 | Eh |
| Dispersion correction | -0.075035917 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.98122 | 16.35648 | -1.62474 |
| y | -11.91421 | 13.89891 | 1.98470 |
| z | -69.71655 | 68.32739 | -1.38916 |
| μ [Debye] | 7.41428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.21029006 | Eh |
| CPCM Dielectric | -0.01613575 | Eh |
| Nuclear Repulsion | 5189.10836311 | Eh |
| MP2 Energy | -2003.43727399 | Eh |
| Dispersion correction | -0.075035917 | Eh |
Report data
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