GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee03-ec1/3h-ptbu3-6omee03-ec1-orcasp 3h_ptbu3_6omee03_ec1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5556 |
| 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 | O17 | 2.102577 |
| Pd1 | P27 | 2.301205 |
| Pd1 | O2 | 2.022095 |
| O2 | H3 | 0.979899 |
| H4 | C8 | 1.108394 |
| H5 | C7 | 1.109451 |
| H6 | C7 | 1.108200 |
| C7 | C14 | 1.531537 |
| C7 | H11 | 1.105492 |
| C8 | C13 | 1.540713 |
| C8 | H9 | 1.108185 |
| C8 | H10 | 1.108929 |
| H12 | C15 | 1.105747 |
| C13 | C15 | 1.529004 |
| C13 | O23 | 1.431918 |
| C13 | C14 | 1.585273 |
| C14 | O18 | 1.427282 |
| C14 | C22 | 1.539339 |
| C15 | H24 | 1.109066 |
| C15 | H16 | 1.109085 |
| O17 | B21 | 1.546145 |
| O17 | H19 | 0.982239 |
| O18 | B21 | 1.449975 |
| H20 | C22 | 1.108607 |
| B21 | C72 | 1.645310 |
| B21 | O23 | 1.469590 |
| C22 | H25 | 1.107680 |
| C22 | H26 | 1.106524 |
| P27 | C58 | 1.931862 |
| P27 | C44 | 1.946772 |
| P27 | C35 | 1.936968 |
| H28 | C30 | 1.102719 |
| H29 | C30 | 1.101712 |
| C30 | H31 | 1.108500 |
| C30 | C35 | 1.539463 |
| H32 | C34 | 1.102917 |
| H33 | C36 | 1.105201 |
| C34 | H37 | 1.111259 |
| C34 | C35 | 1.538281 |
| C34 | H39 | 1.106751 |
| C35 | C36 | 1.542409 |
| C36 | H40 | 1.109899 |
| C36 | H38 | 1.108791 |
| H41 | C43 | 1.111048 |
| H42 | C43 | 1.104059 |
| C43 | H48 | 1.106075 |
| C43 | C44 | 1.545315 |
| C44 | C46 | 1.542478 |
| C44 | C50 | 1.538803 |
| H45 | C46 | 1.105456 |
| C46 | H47 | 1.105539 |
| C46 | H52 | 1.110793 |
| H49 | C50 | 1.105540 |
| C50 | H51 | 1.106656 |
| C50 | H53 | 1.110741 |
| H54 | C56 | 1.109867 |
| H55 | C56 | 1.103029 |
| C56 | H57 | 1.110802 |
| C56 | C58 | 1.543975 |
| C58 | C61 | 1.539723 |
| C58 | C59 | 1.541132 |
| C59 | H66 | 1.107920 |
| C59 | H65 | 1.104880 |
| C59 | H60 | 1.110284 |
| C61 | H64 | 1.105514 |
| C61 | H63 | 1.110972 |
| C61 | H62 | 1.105199 |
| H67 | C69 | 1.100927 |
| H68 | C70 | 1.102312 |
| C69 | C70 | 1.380694 |
| C69 | C72 | 1.438093 |
| C70 | C73 | 1.434649 |
| H71 | C74 | 1.098530 |
| C72 | C75 | 1.416326 |
| C73 | C74 | 1.421710 |
| C73 | C76 | 1.436854 |
| C74 | C77 | 1.397722 |
| C75 | H78 | 1.102947 |
| C75 | C76 | 1.433856 |
| C76 | C79 | 1.423651 |
| C77 | O83 | 1.359776 |
| C77 | C80 | 1.426120 |
| C79 | H81 | 1.101280 |
| C79 | C80 | 1.384048 |
| C80 | H82 | 1.099569 |
| O83 | C84 | 1.415043 |
| C84 | H86 | 1.113458 |
| C84 | H87 | 1.105608 |
| C84 | H85 | 1.113099 |
Solvation input
| CPCM Dielectric | -0.01697493Eh |
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 | -2000.14799947 | Eh |
| Nuclear Repulsion | 5345.59709967 | Eh |
| Electronic Energy | -7345.74509914 | Eh |
| One Electron Energy | -13435.87170246 | Eh |
| Two Electron Energy | 6090.12660332 | Eh |
| Potential Energy | -3914.12470314 | Eh |
| Kinetic Energy | 1913.97670367 | Eh |
| Virial Ratio | 2.04502212 | |
| MP2 Energy | -2003.37842038 | Eh |
| Dispersion correction | -0.077803728 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.62028 | -26.43016 | -1.80988 |
| y | 9.88041 | -10.88510 | -1.00469 |
| z | 84.52349 | -81.07149 | 3.45201 |
| μ [Debye] | 10.23099 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.14799947 | Eh |
| CPCM Dielectric | -0.01697493 | Eh |
| Nuclear Repulsion | 5345.59709967 | Eh |
| MP2 Energy | -2003.37842038 | Eh |
| Dispersion correction | -0.077803728 | Eh |
Report data
This HTML file
