GENERAL INFO
| Title: | /2g-pcy3/2g-pcy3-04-ts-c1-c2 2g-pcy3-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1856 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H44BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.021529 |
| Pd1 | P28 | 2.238220 |
| Pd1 | O4 | 2.130762 |
| Pd1 | C9 | 2.196290 |
| O2 | H3 | 0.978788 |
| O4 | H6 | 0.979164 |
| O4 | B7 | 1.510475 |
| O5 | H26 | 0.971650 |
| O5 | B7 | 1.420948 |
| B7 | O8 | 1.428575 |
| B7 | C9 | 1.851682 |
| O8 | H27 | 0.973285 |
| C9 | C10 | 1.406553 |
| C9 | C11 | 1.438475 |
| C10 | H21 | 1.104234 |
| C10 | C14 | 1.425745 |
| C11 | C12 | 1.382091 |
| C11 | H19 | 1.099659 |
| C12 | C13 | 1.429542 |
| C12 | H20 | 1.102171 |
| C13 | C14 | 1.443807 |
| C13 | C18 | 1.423930 |
| C14 | C15 | 1.426348 |
| C15 | H24 | 1.101544 |
| C15 | C16 | 1.387491 |
| C16 | H25 | 1.100432 |
| C16 | C17 | 1.421151 |
| C17 | C18 | 1.389218 |
| C17 | H22 | 1.100632 |
| C18 | H23 | 1.101351 |
| P28 | C46 | 1.862206 |
| P28 | C29 | 1.870590 |
| P28 | C63 | 1.873522 |
| C29 | H42 | 1.113892 |
| C29 | C43 | 1.540672 |
| C29 | C30 | 1.541629 |
| C30 | C31 | 1.533860 |
| C30 | H40 | 1.110002 |
| C30 | H41 | 1.113005 |
| C31 | H33 | 1.114071 |
| C31 | H32 | 1.110265 |
| C31 | C34 | 1.532609 |
| C34 | C37 | 1.532766 |
| C34 | H35 | 1.110329 |
| C34 | H36 | 1.112670 |
| C37 | H39 | 1.110141 |
| C37 | H38 | 1.114208 |
| C37 | C43 | 1.535296 |
| C43 | H45 | 1.108914 |
| C43 | H44 | 1.110400 |
| C46 | H62 | 1.113314 |
| C46 | C59 | 1.540549 |
| C46 | C47 | 1.536757 |
| C47 | H49 | 1.109858 |
| C47 | C50 | 1.537260 |
| C47 | H48 | 1.112536 |
| C50 | H51 | 1.110393 |
| C50 | H58 | 1.113011 |
| C50 | C52 | 1.534173 |
| C52 | H53 | 1.113805 |
| C52 | C55 | 1.534647 |
| C52 | H54 | 1.110201 |
| C55 | H57 | 1.113136 |
| C55 | H56 | 1.110303 |
| C55 | C59 | 1.534888 |
| C59 | H61 | 1.109652 |
| C59 | H60 | 1.109405 |
| C63 | C64 | 1.541010 |
| C63 | C77 | 1.540809 |
| C63 | H76 | 1.111773 |
| C64 | H66 | 1.111395 |
| C64 | H65 | 1.109451 |
| C64 | C67 | 1.534104 |
| C67 | H69 | 1.109592 |
| C67 | H68 | 1.109981 |
| C67 | C70 | 1.532413 |
| C70 | C72 | 1.532864 |
| C70 | H75 | 1.110206 |
| C70 | H71 | 1.113903 |
| C72 | H74 | 1.110391 |
| C72 | H73 | 1.113223 |
| C72 | C77 | 1.536895 |
| C77 | H79 | 1.108346 |
| C77 | H78 | 1.111550 |
Solvation input
| CPCM Dielectric | -0.01409738Eh |
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 | -1883.63005053 | Eh |
| Nuclear Repulsion | 4811.79291275 | Eh |
| Electronic Energy | -6695.42296327 | Eh |
| One Electron Energy | -12211.08057024 | Eh |
| Two Electron Energy | 5515.65760697 | Eh |
| Potential Energy | -3681.59818804 | Eh |
| Kinetic Energy | 1797.96813751 | Eh |
| Virial Ratio | 2.04764373 | |
| MP2 Energy | -1886.63781511 | Eh |
| Dispersion correction | -0.071536320 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.01693 | -13.45832 | 0.55861 |
| y | -137.80460 | 135.51970 | -2.28490 |
| z | -53.45483 | 51.45172 | -2.00311 |
| μ [Debye] | 7.85299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1883.63005053 | Eh |
| CPCM Dielectric | -0.01409738 | Eh |
| Nuclear Repulsion | 4811.79291275 | Eh |
| MP2 Energy | -1886.63781511 | Eh |
| Dispersion correction | -0.071536320 | Eh |
Report data
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