GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-39-t2-lig/3c-pipr3-39-t2-lig-orcasp 3c-pipr3-39-t2-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4980 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H53BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.396140 |
| Pd1 | O2 | 1.992958 |
| Pd1 | O4 | 2.170542 |
| Pd1 | C9 | 2.028518 |
| O2 | H3 | 0.977417 |
| O4 | B7 | 1.382711 |
| O4 | H6 | 1.048496 |
| O5 | B7 | 1.373115 |
| O5 | H26 | 0.985832 |
| B7 | O8 | 1.376882 |
| O8 | H27 | 0.973432 |
| C9 | C11 | 1.432071 |
| C9 | C10 | 1.395716 |
| C10 | H21 | 1.102880 |
| C10 | C14 | 1.427689 |
| C11 | C12 | 1.389159 |
| C11 | H19 | 1.101536 |
| C12 | C13 | 1.425822 |
| C12 | H20 | 1.102618 |
| C13 | C18 | 1.425976 |
| C13 | C14 | 1.443042 |
| C14 | C15 | 1.426961 |
| C15 | C16 | 1.387142 |
| C15 | H24 | 1.101760 |
| C16 | C17 | 1.422385 |
| C16 | H25 | 1.100904 |
| C17 | C18 | 1.387792 |
| C17 | H22 | 1.100717 |
| C18 | H23 | 1.101816 |
| P28 | C49 | 1.879829 |
| P28 | C29 | 1.893855 |
| P28 | C39 | 1.883742 |
| C29 | H38 | 1.113688 |
| C29 | C34 | 1.537626 |
| C29 | C30 | 1.534961 |
| C30 | H32 | 1.107040 |
| C30 | H33 | 1.109883 |
| C30 | H31 | 1.110175 |
| C34 | H37 | 1.106551 |
| C34 | H36 | 1.110288 |
| C34 | H35 | 1.110269 |
| C39 | H48 | 1.112580 |
| C39 | C40 | 1.534477 |
| C39 | C44 | 1.534476 |
| C40 | H42 | 1.110128 |
| C40 | H43 | 1.108568 |
| C40 | H41 | 1.107047 |
| C44 | H45 | 1.106507 |
| C44 | H46 | 1.108214 |
| C44 | H47 | 1.110362 |
| C49 | H58 | 1.109738 |
| C49 | C54 | 1.534072 |
| C49 | C50 | 1.530749 |
| C50 | H52 | 1.108872 |
| C50 | H53 | 1.110474 |
| C50 | H51 | 1.109858 |
| C54 | H57 | 1.108485 |
| C54 | H56 | 1.110174 |
| C54 | H55 | 1.107639 |
| P59 | C70 | 1.875442 |
| P59 | C60 | 1.875604 |
| P59 | C80 | 1.888260 |
| C60 | H69 | 1.111897 |
| C60 | C61 | 1.533549 |
| C60 | C65 | 1.535536 |
| C61 | H64 | 1.107010 |
| C61 | H62 | 1.110169 |
| C61 | H63 | 1.110143 |
| C65 | H67 | 1.107787 |
| C65 | H66 | 1.108758 |
| C65 | H68 | 1.110276 |
| C70 | C76 | 1.530863 |
| C70 | H75 | 1.112130 |
| C70 | C71 | 1.535054 |
| C71 | H72 | 1.108071 |
| C71 | H74 | 1.108660 |
| C71 | H73 | 1.110703 |
| C76 | H78 | 1.109629 |
| C76 | H77 | 1.108285 |
| C76 | H79 | 1.110577 |
| C80 | C86 | 1.532855 |
| C80 | H81 | 1.112066 |
| C80 | C82 | 1.537096 |
| C82 | H84 | 1.110087 |
| C82 | H83 | 1.110832 |
| C82 | H85 | 1.108193 |
| C86 | H89 | 1.110696 |
| C86 | H87 | 1.108870 |
| C86 | H88 | 1.107204 |
Solvation input
| CPCM Dielectric | -0.01439553Eh |
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 | -2230.02505928 | Eh |
| Nuclear Repulsion | 5374.59146413 | Eh |
| Electronic Energy | -7604.61652341 | Eh |
| One Electron Energy | -13814.75015441 | Eh |
| Two Electron Energy | 6210.13363100 | Eh |
| Potential Energy | -4373.85948349 | Eh |
| Kinetic Energy | 2143.83442422 | Eh |
| Virial Ratio | 2.04020396 | |
| MP2 Energy | -2233.16953869 | Eh |
| Dispersion correction | -0.078297342 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.89667 | -72.08114 | -0.18447 |
| y | 86.44236 | -83.96910 | 2.47325 |
| z | -4.45750 | 3.80465 | -0.65285 |
| μ [Debye] | 6.51872 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2230.02505928 | Eh |
| CPCM Dielectric | -0.01439553 | Eh |
| Nuclear Repulsion | 5374.59146413 | Eh |
| MP2 Energy | -2233.16953869 | Eh |
| Dispersion correction | -0.078297342 | Eh |
Report data
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