GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-06-c2-h2o/3l-phdavephos-06-c2-h2o-orcasp 3l-phdavephos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4358 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H37BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.156216 |
| Pd1 | C12 | 1.986496 |
| Pd1 | P31 | 2.227026 |
| Pd1 | O7 | 2.204401 |
| O2 | H3 | 0.975638 |
| O2 | B4 | 1.568418 |
| B4 | O6 | 1.447533 |
| B4 | O7 | 1.524099 |
| B4 | O5 | 1.423342 |
| O5 | H29 | 0.974912 |
| O6 | H30 | 0.971991 |
| O7 | H8 | 0.976033 |
| O9 | H10 | 0.995331 |
| O9 | H11 | 0.976934 |
| C12 | C13 | 1.390999 |
| C12 | C14 | 1.430789 |
| C13 | C17 | 1.428887 |
| C13 | H24 | 1.101074 |
| C14 | H22 | 1.100965 |
| C14 | C15 | 1.386523 |
| C15 | C16 | 1.425580 |
| C15 | H23 | 1.101756 |
| C16 | C21 | 1.425087 |
| C16 | C17 | 1.442427 |
| C17 | C18 | 1.426470 |
| C18 | C19 | 1.387675 |
| C18 | H27 | 1.101854 |
| C19 | C20 | 1.421534 |
| C19 | H28 | 1.100882 |
| C20 | H25 | 1.100668 |
| C20 | C21 | 1.387830 |
| C21 | H26 | 1.101653 |
| P31 | C43 | 1.832992 |
| P31 | C32 | 1.849409 |
| P31 | C54 | 1.846951 |
| C32 | C33 | 1.409731 |
| C32 | C41 | 1.414273 |
| C33 | H34 | 1.099633 |
| C33 | C35 | 1.403370 |
| C35 | C37 | 1.404016 |
| C35 | H36 | 1.100770 |
| C37 | H38 | 1.100778 |
| C37 | C39 | 1.404001 |
| C39 | H40 | 1.100669 |
| C39 | C41 | 1.404229 |
| C41 | H42 | 1.109082 |
| C43 | C52 | 1.411746 |
| C43 | C44 | 1.407294 |
| C44 | H45 | 1.100076 |
| C44 | C46 | 1.404177 |
| C46 | H47 | 1.100529 |
| C46 | C48 | 1.402420 |
| C48 | C50 | 1.405558 |
| C48 | H49 | 1.100514 |
| C50 | C52 | 1.399412 |
| C50 | H51 | 1.100170 |
| C52 | H53 | 1.100021 |
| C54 | C55 | 1.415067 |
| C54 | C63 | 1.423169 |
| C55 | C56 | 1.399332 |
| C55 | H62 | 1.100578 |
| C56 | C58 | 1.404447 |
| C56 | H57 | 1.100323 |
| C58 | H59 | 1.100667 |
| C58 | C60 | 1.398557 |
| C60 | H61 | 1.099620 |
| C60 | C63 | 1.414818 |
| C63 | C64 | 1.492535 |
| C64 | C73 | 1.429912 |
| C64 | C65 | 1.408567 |
| C65 | H66 | 1.099936 |
| C65 | C67 | 1.403683 |
| C67 | H68 | 1.099926 |
| C67 | C69 | 1.401651 |
| C69 | C71 | 1.402341 |
| C69 | H70 | 1.100893 |
| C71 | H72 | 1.098090 |
| C71 | C73 | 1.419696 |
| C73 | N74 | 1.400130 |
| N74 | C75 | 1.448651 |
| N74 | C79 | 1.456330 |
| C75 | H77 | 1.118800 |
| C75 | H78 | 1.107389 |
| C75 | H76 | 1.108794 |
| C79 | H82 | 1.115886 |
| C79 | H81 | 1.110244 |
| C79 | H80 | 1.100569 |
Solvation input
| CPCM Dielectric | -0.02154259Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2313.14339243 | Eh |
| Nuclear Repulsion | 6538.65550034 | Eh |
| Electronic Energy | -8851.79889276 | Eh |
| One Electron Energy | -16241.50584421 | Eh |
| Two Electron Energy | 7389.70695145 | Eh |
| Potential Energy | -4538.90337928 | Eh |
| Kinetic Energy | 2225.75998685 | Eh |
| Virial Ratio | 2.03926003 | |
| MP2 Energy | -2316.81104354 | Eh |
| Dispersion correction | -0.087763426 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.48696 | -11.27754 | 1.20941 |
| y | 63.31174 | -60.90390 | 2.40784 |
| z | -48.90146 | 46.78698 | -2.11448 |
| μ [Debye] | 8.70594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.14339243 | Eh |
| CPCM Dielectric | -0.02154259 | Eh |
| Nuclear Repulsion | 6538.65550034 | Eh |
| MP2 Energy | -2316.81104354 | Eh |
| Dispersion correction | -0.087763426 | Eh |
Report data
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