GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-17-ts-t2-t3/3k-phjohnphos-17-ts-t2-t3-orcasp 3k-phjohnphos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4390 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.019237 |
| Pd1 | C12 | 2.001310 |
| Pd1 | P31 | 2.368827 |
| O2 | H3 | 0.978609 |
| O4 | H6 | 0.982053 |
| O4 | H5 | 0.979026 |
| O7 | B9 | 1.398253 |
| O7 | H8 | 0.979904 |
| B9 | O11 | 1.370561 |
| B9 | O10 | 1.368635 |
| O10 | H29 | 0.973720 |
| O11 | H30 | 0.977557 |
| C12 | C13 | 1.393193 |
| C12 | C14 | 1.429152 |
| C13 | H24 | 1.102725 |
| C13 | C17 | 1.428567 |
| C14 | C15 | 1.387356 |
| C14 | H22 | 1.100770 |
| C15 | C16 | 1.425614 |
| C15 | H23 | 1.102284 |
| C16 | C21 | 1.425368 |
| C16 | C17 | 1.442994 |
| C17 | C18 | 1.426613 |
| C18 | H27 | 1.101666 |
| C18 | C19 | 1.387627 |
| C19 | H28 | 1.100911 |
| C19 | C20 | 1.421598 |
| C20 | H25 | 1.100682 |
| C20 | C21 | 1.387726 |
| C21 | H26 | 1.101682 |
| P31 | C53 | 1.844283 |
| P31 | C64 | 1.840579 |
| P31 | C32 | 1.839417 |
| C32 | C33 | 1.420750 |
| C32 | C51 | 1.408074 |
| C33 | C34 | 1.496020 |
| C33 | C45 | 1.409320 |
| C34 | C35 | 1.411228 |
| C34 | C43 | 1.412971 |
| C35 | C37 | 1.403889 |
| C35 | H36 | 1.100428 |
| C37 | H38 | 1.100492 |
| C37 | C39 | 1.406939 |
| C39 | C41 | 1.406716 |
| C39 | H40 | 1.100904 |
| C41 | H42 | 1.100848 |
| C41 | C43 | 1.406074 |
| C43 | H44 | 1.102125 |
| C45 | C47 | 1.402622 |
| C45 | H46 | 1.100698 |
| C47 | C49 | 1.402185 |
| C47 | H48 | 1.100583 |
| C49 | H50 | 1.100465 |
| C49 | C51 | 1.402178 |
| C51 | H52 | 1.100174 |
| C53 | C62 | 1.409897 |
| C53 | C54 | 1.415098 |
| C54 | C56 | 1.403486 |
| C54 | H55 | 1.102125 |
| C56 | C58 | 1.404639 |
| C56 | H57 | 1.100761 |
| C58 | C60 | 1.403682 |
| C58 | H59 | 1.100561 |
| C60 | C62 | 1.403745 |
| C60 | H61 | 1.100876 |
| C62 | H63 | 1.100151 |
| C64 | C65 | 1.415904 |
| C64 | C73 | 1.408229 |
| C65 | C67 | 1.403014 |
| C65 | H66 | 1.107342 |
| C67 | H68 | 1.100753 |
| C67 | C69 | 1.406065 |
| C69 | H70 | 1.100667 |
| C69 | C71 | 1.403494 |
| C71 | H72 | 1.100766 |
| C71 | C73 | 1.404711 |
| C73 | H74 | 1.100449 |
Solvation input
| CPCM Dielectric | -0.01910131Eh |
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 | -2179.56276174 | Eh |
| Nuclear Repulsion | 5631.31043156 | Eh |
| Electronic Energy | -7810.87319330 | Eh |
| One Electron Energy | -14249.48542085 | Eh |
| Two Electron Energy | 6438.61222755 | Eh |
| Potential Energy | -4272.41421216 | Eh |
| Kinetic Energy | 2092.85145042 | Eh |
| Virial Ratio | 2.04143214 | |
| MP2 Energy | -2182.96041254 | Eh |
| Dispersion correction | -0.077499708 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.70702 | -36.97110 | 2.73592 |
| y | -5.81945 | 5.74379 | -0.07565 |
| z | 5.00133 | -3.75140 | 1.24993 |
| μ [Debye] | 7.64794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2179.56276174 | Eh |
| CPCM Dielectric | -0.01910131 | Eh |
| Nuclear Repulsion | 5631.31043156 | Eh |
| MP2 Energy | -2182.96041254 | Eh |
| Dispersion correction | -0.077499708 | Eh |
Report data
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