GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-87-ts-c2-naphboh2-hc1/3h-ptbu3-87-ts-c2-naphboh2-hc1-orcasp 3h-ptbu3-87-ts-c2-naphboh2-hc1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4584 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H47B2O6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 1.956757 |
| Pd1 | P50 | 2.294540 |
| Pd1 | O7 | 2.193281 |
| O2 | B4 | 1.360430 |
| O2 | H3 | 1.027293 |
| B4 | O6 | 1.381549 |
| B4 | O5 | 1.392807 |
| O5 | H27 | 0.973618 |
| O6 | H26 | 0.974997 |
| O7 | B28 | 1.537482 |
| O7 | H8 | 0.985961 |
| C9 | C11 | 1.425163 |
| C9 | C10 | 1.390734 |
| C10 | C14 | 1.425415 |
| C10 | H21 | 1.101670 |
| C11 | C12 | 1.389828 |
| C11 | H19 | 1.101163 |
| C12 | H20 | 1.101878 |
| C12 | C13 | 1.425316 |
| C13 | C14 | 1.444233 |
| C13 | C18 | 1.425779 |
| C14 | C15 | 1.427541 |
| C15 | H24 | 1.102009 |
| C15 | C16 | 1.386702 |
| C16 | H25 | 1.100733 |
| C16 | C17 | 1.422131 |
| C17 | C18 | 1.387116 |
| C17 | H22 | 1.100466 |
| C18 | H23 | 1.101488 |
| B28 | C31 | 1.618172 |
| B28 | O29 | 1.539561 |
| B28 | O48 | 1.433057 |
| O29 | H30 | 0.974078 |
| C31 | C32 | 1.393847 |
| C31 | C46 | 1.431624 |
| C32 | C33 | 1.426252 |
| C32 | H45 | 1.102968 |
| C33 | C42 | 1.443071 |
| C33 | C34 | 1.426413 |
| C34 | C35 | 1.387556 |
| C34 | H41 | 1.102059 |
| C35 | C37 | 1.421800 |
| C35 | H36 | 1.101009 |
| C37 | H38 | 1.100976 |
| C37 | C39 | 1.387829 |
| C39 | C42 | 1.425745 |
| C39 | H40 | 1.101918 |
| C42 | C43 | 1.426545 |
| C43 | H44 | 1.102499 |
| C43 | C46 | 1.385921 |
| C46 | H47 | 1.101236 |
| O48 | H49 | 0.971284 |
| P50 | C64 | 1.955813 |
| P50 | C77 | 1.941849 |
| P50 | C51 | 1.953825 |
| C51 | C60 | 1.541701 |
| C51 | C52 | 1.544835 |
| C51 | C56 | 1.539974 |
| C52 | H53 | 1.110135 |
| C52 | H55 | 1.110356 |
| C52 | H54 | 1.103514 |
| C56 | H58 | 1.104856 |
| C56 | H57 | 1.110544 |
| C56 | H59 | 1.105742 |
| C60 | H61 | 1.110148 |
| C60 | H63 | 1.105867 |
| C60 | H62 | 1.105673 |
| C64 | C65 | 1.541457 |
| C64 | C73 | 1.543843 |
| C64 | C69 | 1.545051 |
| C65 | H67 | 1.104403 |
| C65 | H66 | 1.105986 |
| C65 | H68 | 1.110305 |
| C69 | H71 | 1.110617 |
| C69 | H72 | 1.101422 |
| C69 | H70 | 1.100652 |
| C73 | H75 | 1.102566 |
| C73 | H76 | 1.105904 |
| C73 | H74 | 1.110509 |
| C77 | C86 | 1.540495 |
| C77 | C82 | 1.540032 |
| C77 | C78 | 1.541551 |
| C78 | H80 | 1.106875 |
| C78 | H81 | 1.110809 |
| C78 | H79 | 1.102198 |
| C82 | H85 | 1.110787 |
| C82 | H83 | 1.105489 |
| C82 | H84 | 1.103398 |
| C86 | H89 | 1.110237 |
| C86 | H87 | 1.108458 |
| C86 | H88 | 1.105150 |
Solvation input
| CPCM Dielectric | -0.02263122Eh |
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 | -2212.41034559 | Eh |
| Nuclear Repulsion | 5998.58003014 | Eh |
| Electronic Energy | -8210.99037573 | Eh |
| One Electron Energy | -15027.75847712 | Eh |
| Two Electron Energy | 6816.76810139 | Eh |
| Potential Energy | -4338.05454405 | Eh |
| Kinetic Energy | 2125.64419846 | Eh |
| Virial Ratio | 2.04081875 | |
| MP2 Energy | -2215.95362815 | Eh |
| Dispersion correction | -0.083093516 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.61998 | -16.61675 | -1.99678 |
| y | -14.77291 | 11.05165 | -3.72126 |
| z | -27.28812 | 26.21486 | -1.07326 |
| μ [Debye] | 11.07559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2212.41034559 | Eh |
| CPCM Dielectric | -0.02263122 | Eh |
| Nuclear Repulsion | 5998.58003014 | Eh |
| MP2 Energy | -2215.95362815 | Eh |
| Dispersion correction | -0.083093516 | Eh |
Report data
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