GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee04-ts-ec1-ec2/3h-ptbu3-6omee04-ts-ec1-ec2-orcasp 3h_ptbu3_6omee04_ts_ec1_ec2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5554 |
| 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 | C72 | 2.177104 |
| Pd1 | P27 | 2.308272 |
| Pd1 | O2 | 2.043415 |
| Pd1 | O17 | 2.100644 |
| O2 | H3 | 0.976942 |
| H4 | C8 | 1.105258 |
| H5 | C7 | 1.107981 |
| H6 | C7 | 1.108129 |
| C7 | H11 | 1.107935 |
| C7 | C14 | 1.537139 |
| C8 | H10 | 1.109054 |
| C8 | C13 | 1.530615 |
| C8 | H9 | 1.108020 |
| H12 | C15 | 1.108171 |
| C13 | C14 | 1.589642 |
| C13 | C15 | 1.536692 |
| C13 | O23 | 1.435288 |
| C14 | O18 | 1.441803 |
| C14 | C22 | 1.527728 |
| C15 | H24 | 1.104752 |
| C15 | H16 | 1.107849 |
| O17 | B21 | 1.481486 |
| O17 | H19 | 0.983311 |
| O18 | B21 | 1.426598 |
| H20 | C22 | 1.108270 |
| B21 | C72 | 1.916671 |
| B21 | O23 | 1.419927 |
| C22 | H26 | 1.108850 |
| C22 | H25 | 1.105656 |
| P27 | C58 | 1.948630 |
| P27 | C44 | 1.951156 |
| P27 | C35 | 1.941755 |
| H28 | C30 | 1.102388 |
| H29 | C30 | 1.108259 |
| C30 | C35 | 1.541508 |
| C30 | H31 | 1.110997 |
| H32 | C34 | 1.103926 |
| H33 | C36 | 1.104702 |
| C34 | H37 | 1.111238 |
| C34 | C35 | 1.540365 |
| C34 | H39 | 1.105321 |
| C35 | C36 | 1.540981 |
| C36 | H38 | 1.108376 |
| C36 | H40 | 1.110562 |
| H41 | C43 | 1.109247 |
| H42 | C43 | 1.102904 |
| C43 | C44 | 1.543362 |
| C43 | H48 | 1.100646 |
| C44 | C46 | 1.541680 |
| C44 | C50 | 1.540487 |
| H45 | C46 | 1.104304 |
| C46 | H52 | 1.110377 |
| C46 | H47 | 1.104789 |
| H49 | C50 | 1.106046 |
| C50 | H53 | 1.111332 |
| C50 | H51 | 1.103292 |
| H54 | C56 | 1.107576 |
| H55 | C56 | 1.104268 |
| C56 | C58 | 1.545480 |
| C56 | H57 | 1.111077 |
| C58 | C61 | 1.539165 |
| C58 | C59 | 1.542260 |
| C59 | H65 | 1.106219 |
| C59 | H60 | 1.110990 |
| C59 | H66 | 1.109831 |
| C61 | H62 | 1.105269 |
| C61 | H63 | 1.110852 |
| C61 | H64 | 1.106403 |
| H67 | C69 | 1.100664 |
| H68 | C70 | 1.102188 |
| C69 | C72 | 1.436555 |
| C69 | C70 | 1.382647 |
| C70 | C73 | 1.429964 |
| H71 | C74 | 1.098440 |
| C72 | C75 | 1.408473 |
| C73 | C74 | 1.422160 |
| C73 | C76 | 1.443519 |
| C74 | C77 | 1.396546 |
| C75 | H78 | 1.103067 |
| C75 | C76 | 1.419252 |
| C76 | C79 | 1.428943 |
| C77 | O83 | 1.357588 |
| C77 | C80 | 1.429591 |
| C79 | H81 | 1.101083 |
| C79 | C80 | 1.379815 |
| C80 | H82 | 1.099474 |
| O83 | C84 | 1.416002 |
| C84 | H87 | 1.105509 |
| C84 | H86 | 1.112891 |
| C84 | H85 | 1.113025 |
Solvation input
| CPCM Dielectric | -0.01576067Eh |
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 | -2000.13508317 | Eh |
| Nuclear Repulsion | 5296.31174947 | Eh |
| Electronic Energy | -7296.44683263 | Eh |
| One Electron Energy | -13337.98665795 | Eh |
| Two Electron Energy | 6041.53982532 | Eh |
| Potential Energy | -3914.07268333 | Eh |
| Kinetic Energy | 1913.93760016 | Eh |
| Virial Ratio | 2.04503673 | |
| MP2 Energy | -2003.36770663 | Eh |
| Dispersion correction | -0.076345971 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.02018 | 14.75991 | 1.73973 |
| y | 53.98645 | -52.51976 | 1.46669 |
| z | 92.95414 | -90.90329 | 2.05085 |
| μ [Debye] | 7.78631 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.13508317 | Eh |
| CPCM Dielectric | -0.01576067 | Eh |
| Nuclear Repulsion | 5296.31174947 | Eh |
| MP2 Energy | -2003.36770663 | Eh |
| Dispersion correction | -0.076345971 | Eh |
Report data
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