GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee12-etrxt/3h-ptbu3-6omee12-etrxt-orcasp 3h_ptbu3_6omee12_etrxt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5544 |
| 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 | P27 | 2.282123 |
| Pd1 | O2 | 1.988083 |
| Pd1 | O17 | 2.116514 |
| Pd1 | O23 | 2.155768 |
| O2 | H3 | 0.979309 |
| H4 | C8 | 1.104592 |
| H5 | C7 | 1.108384 |
| H6 | C7 | 1.110692 |
| C7 | H11 | 1.107948 |
| C7 | C14 | 1.541972 |
| C8 | H9 | 1.107478 |
| C8 | C13 | 1.523952 |
| C8 | H10 | 1.108905 |
| H12 | C15 | 1.107195 |
| C13 | O23 | 1.455487 |
| C13 | C15 | 1.535262 |
| C13 | C14 | 1.577235 |
| C14 | O18 | 1.432407 |
| C14 | C22 | 1.529687 |
| C15 | H16 | 1.106631 |
| C15 | H24 | 1.107671 |
| O17 | H19 | 0.977482 |
| O17 | B21 | 1.570777 |
| O18 | B21 | 1.437188 |
| H20 | C22 | 1.105231 |
| B21 | C72 | 1.597578 |
| B21 | O23 | 1.541907 |
| C22 | H26 | 1.108064 |
| C22 | H25 | 1.108849 |
| P27 | C44 | 1.933040 |
| P27 | C58 | 1.945474 |
| P27 | C35 | 1.946704 |
| H28 | C30 | 1.104311 |
| H29 | C30 | 1.106577 |
| C30 | H31 | 1.110948 |
| C30 | C35 | 1.545706 |
| H32 | C34 | 1.106397 |
| H33 | C36 | 1.105602 |
| C34 | H39 | 1.105761 |
| C34 | H37 | 1.110766 |
| C34 | C35 | 1.538837 |
| C35 | C36 | 1.543188 |
| C36 | H40 | 1.110816 |
| C36 | H38 | 1.106189 |
| H41 | C43 | 1.110918 |
| H42 | C43 | 1.101183 |
| C43 | H48 | 1.105966 |
| C43 | C44 | 1.541699 |
| C44 | C50 | 1.540496 |
| C44 | C46 | 1.540849 |
| H45 | C46 | 1.108121 |
| C46 | H52 | 1.110119 |
| C46 | H47 | 1.104971 |
| H49 | C50 | 1.105142 |
| C50 | H53 | 1.110857 |
| C50 | H51 | 1.104900 |
| H54 | C56 | 1.104525 |
| H55 | C56 | 1.101957 |
| C56 | C58 | 1.546873 |
| C56 | H57 | 1.110896 |
| C58 | C61 | 1.540587 |
| C58 | C59 | 1.542756 |
| C59 | H60 | 1.109920 |
| C59 | H65 | 1.105239 |
| C59 | H66 | 1.108167 |
| C61 | H63 | 1.110993 |
| C61 | H62 | 1.106290 |
| C61 | H64 | 1.103046 |
| H67 | C69 | 1.104015 |
| H68 | C70 | 1.101983 |
| C69 | C72 | 1.432479 |
| C69 | C70 | 1.384536 |
| C70 | C73 | 1.429445 |
| H71 | C74 | 1.100281 |
| C72 | C75 | 1.391288 |
| C73 | C74 | 1.418599 |
| C73 | C76 | 1.444747 |
| C74 | C77 | 1.395305 |
| C75 | H78 | 1.103013 |
| C75 | C76 | 1.426531 |
| C76 | C79 | 1.422356 |
| C77 | C80 | 1.426272 |
| C77 | O83 | 1.366802 |
| C79 | C80 | 1.388802 |
| C79 | H81 | 1.101627 |
| C80 | H82 | 1.098277 |
| O83 | C84 | 1.411879 |
| C84 | H87 | 1.106357 |
| C84 | H86 | 1.114025 |
| C84 | H85 | 1.114042 |
Solvation input
| CPCM Dielectric | -0.01758572Eh |
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 | -2000.17214554 | Eh |
| Nuclear Repulsion | 5150.99435890 | Eh |
| Electronic Energy | -7151.16650445 | Eh |
| One Electron Energy | -13046.98928106 | Eh |
| Two Electron Energy | 5895.82277661 | Eh |
| Potential Energy | -3914.09361268 | Eh |
| Kinetic Energy | 1913.92146713 | Eh |
| Virial Ratio | 2.04506490 | |
| MP2 Energy | -2003.39307472 | Eh |
| Dispersion correction | -0.074746047 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.09274 | -21.78170 | -1.68896 |
| y | 66.48786 | -67.81583 | -1.32797 |
| z | -22.23562 | 20.90405 | -1.33156 |
| μ [Debye] | 6.42484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.17214554 | Eh |
| CPCM Dielectric | -0.01758572 | Eh |
| Nuclear Repulsion | 5150.9943589 | Eh |
| MP2 Energy | -2003.39307472 | Eh |
| Dispersion correction | -0.074746047 | Eh |
Report data
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