GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee01-ecrxt/3h-ptbu3-6omee01-ecrxt-orcasp 3h_ptbu3_6omee01_ecrxt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5560 |
| 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 | O2 | 1.991334 |
| Pd1 | P27 | 2.295748 |
| Pd1 | O23 | 2.188841 |
| Pd1 | O17 | 2.150889 |
| O2 | H3 | 0.980026 |
| H4 | C8 | 1.110121 |
| H5 | C7 | 1.105220 |
| H6 | C7 | 1.109217 |
| C7 | H11 | 1.107832 |
| C7 | C14 | 1.530799 |
| C8 | C13 | 1.534260 |
| C8 | H9 | 1.107616 |
| C8 | H10 | 1.105221 |
| H12 | C15 | 1.106518 |
| C13 | C15 | 1.526639 |
| C13 | O23 | 1.464721 |
| C13 | C14 | 1.583581 |
| C14 | O18 | 1.423267 |
| C14 | C22 | 1.540302 |
| C15 | H16 | 1.104110 |
| C15 | H24 | 1.108533 |
| O17 | B21 | 1.552267 |
| O17 | H19 | 0.977130 |
| O18 | B21 | 1.434434 |
| H20 | C22 | 1.108119 |
| B21 | C72 | 1.616781 |
| B21 | O23 | 1.547839 |
| C22 | H26 | 1.107173 |
| C22 | H25 | 1.107654 |
| P27 | C35 | 1.948313 |
| P27 | C44 | 1.931622 |
| P27 | C58 | 1.944883 |
| H28 | C30 | 1.105569 |
| H29 | C30 | 1.110817 |
| C30 | C35 | 1.543423 |
| C30 | H31 | 1.105634 |
| H32 | C34 | 1.111121 |
| H33 | C36 | 1.105826 |
| C34 | H37 | 1.105279 |
| C34 | H39 | 1.102462 |
| C34 | C35 | 1.544699 |
| C35 | C36 | 1.540633 |
| C36 | H38 | 1.110769 |
| C36 | H40 | 1.105202 |
| H41 | C43 | 1.102277 |
| H42 | C43 | 1.108088 |
| C43 | H48 | 1.110848 |
| C43 | C44 | 1.543786 |
| C44 | C50 | 1.539598 |
| C44 | C46 | 1.538775 |
| H45 | C46 | 1.110368 |
| C46 | H52 | 1.105615 |
| C46 | H47 | 1.106772 |
| H49 | C50 | 1.105249 |
| C50 | H51 | 1.110991 |
| C50 | H53 | 1.104804 |
| H54 | C56 | 1.103223 |
| H55 | C56 | 1.110893 |
| C56 | C58 | 1.540214 |
| C56 | H57 | 1.106675 |
| C58 | C59 | 1.539579 |
| C58 | C61 | 1.542491 |
| C59 | H65 | 1.102238 |
| C59 | H60 | 1.104592 |
| C59 | H66 | 1.110690 |
| C61 | H62 | 1.104495 |
| C61 | H64 | 1.108422 |
| C61 | H63 | 1.110011 |
| H67 | C69 | 1.100130 |
| H68 | C70 | 1.101928 |
| C69 | C72 | 1.432069 |
| C69 | C70 | 1.384979 |
| C70 | C73 | 1.428752 |
| H71 | C74 | 1.100183 |
| C72 | C75 | 1.395887 |
| C73 | C76 | 1.443452 |
| C73 | C74 | 1.418497 |
| C74 | C77 | 1.395574 |
| C75 | H78 | 1.104959 |
| C75 | C76 | 1.426785 |
| C76 | C79 | 1.422751 |
| C77 | C80 | 1.426686 |
| C77 | O83 | 1.365618 |
| C79 | H81 | 1.101180 |
| C79 | C80 | 1.388852 |
| C80 | H82 | 1.098225 |
| O83 | C84 | 1.412359 |
| C84 | H86 | 1.113991 |
| C84 | H85 | 1.106225 |
| C84 | H87 | 1.113830 |
Solvation input
| CPCM Dielectric | -0.01658114Eh |
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 | -2000.16071730 | Eh |
| Nuclear Repulsion | 5331.46230389 | Eh |
| Electronic Energy | -7331.62302120 | Eh |
| One Electron Energy | -13407.39747022 | Eh |
| Two Electron Energy | 6075.77444902 | Eh |
| Potential Energy | -3914.11846177 | Eh |
| Kinetic Energy | 1913.95774447 | Eh |
| Virial Ratio | 2.04503912 | |
| MP2 Energy | -2003.3868459 | Eh |
| Dispersion correction | -0.077738358 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.10337 | 43.65484 | 2.55147 |
| y | 39.88747 | -37.90512 | 1.98235 |
| z | -87.83307 | 86.38346 | -1.44961 |
| μ [Debye] | 9.00138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.1607173 | Eh |
| CPCM Dielectric | -0.01658114 | Eh |
| Nuclear Repulsion | 5331.46230389 | Eh |
| MP2 Energy | -2003.3868459 | Eh |
| Dispersion correction | -0.077738358 | Eh |
Report data
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