GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-02-ts-rxt-c1/3g-ptbu2cy-02-ts-rxt-c1-orcasp 3g-ptbu2cy-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4716 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.123239 |
| Pd1 | O7 | 2.011007 |
| Pd1 | P28 | 2.257472 |
| O2 | B5 | 1.578181 |
| O2 | H4 | 0.977384 |
| O3 | H27 | 0.971671 |
| O3 | B5 | 1.434154 |
| B5 | C9 | 1.634301 |
| B5 | O6 | 1.471986 |
| O6 | H26 | 0.975562 |
| O7 | H8 | 0.979831 |
| C9 | C11 | 1.435620 |
| C9 | C10 | 1.401315 |
| C10 | C14 | 1.427740 |
| C10 | H21 | 1.102391 |
| C11 | H19 | 1.100919 |
| C11 | C12 | 1.383684 |
| C12 | H20 | 1.102156 |
| C12 | C13 | 1.429063 |
| C13 | C14 | 1.442227 |
| C13 | C18 | 1.424558 |
| C14 | C15 | 1.425424 |
| C15 | H24 | 1.101589 |
| C15 | C16 | 1.387843 |
| C16 | C17 | 1.421053 |
| C16 | H25 | 1.100699 |
| C17 | H22 | 1.100774 |
| C17 | C18 | 1.388712 |
| C18 | H23 | 1.101614 |
| P28 | C42 | 1.910662 |
| P28 | C55 | 1.869018 |
| P28 | C29 | 1.920496 |
| C29 | C30 | 1.538725 |
| C29 | C34 | 1.542917 |
| C29 | C38 | 1.540864 |
| C30 | H31 | 1.106350 |
| C30 | H33 | 1.110920 |
| C30 | H32 | 1.106751 |
| C34 | H36 | 1.110275 |
| C34 | H37 | 1.107003 |
| C34 | H35 | 1.108950 |
| C38 | H40 | 1.104369 |
| C38 | H41 | 1.107258 |
| C38 | H39 | 1.110519 |
| C42 | C47 | 1.537682 |
| C42 | C43 | 1.543368 |
| C42 | C51 | 1.538527 |
| C43 | H46 | 1.105842 |
| C43 | H44 | 1.108617 |
| C43 | H45 | 1.111035 |
| C47 | H49 | 1.111162 |
| C47 | H48 | 1.105384 |
| C47 | H50 | 1.106671 |
| C51 | H52 | 1.105958 |
| C51 | H53 | 1.110406 |
| C51 | H54 | 1.106126 |
| C55 | H71 | 1.113612 |
| C55 | C68 | 1.541900 |
| C55 | C56 | 1.539837 |
| C56 | C59 | 1.537529 |
| C56 | H58 | 1.109834 |
| C56 | H57 | 1.107318 |
| C59 | H60 | 1.110427 |
| C59 | H67 | 1.113094 |
| C59 | C61 | 1.533728 |
| C61 | C64 | 1.533783 |
| C61 | H62 | 1.113777 |
| C61 | H63 | 1.110232 |
| C64 | C68 | 1.534693 |
| C64 | H65 | 1.110242 |
| C64 | H66 | 1.112390 |
| C68 | H70 | 1.109806 |
| C68 | H69 | 1.112012 |
Solvation input
| CPCM Dielectric | -0.01420231Eh |
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 | -1729.24967891 | Eh |
| Nuclear Repulsion | 4046.08531749 | Eh |
| Electronic Energy | -5775.33499641 | Eh |
| One Electron Energy | -10474.72579382 | Eh |
| Two Electron Energy | 4699.39079742 | Eh |
| Potential Energy | -3373.58099738 | Eh |
| Kinetic Energy | 1644.33131847 | Eh |
| Virial Ratio | 2.05164310 | |
| MP2 Energy | -1731.96282601 | Eh |
| Dispersion correction | -0.065071107 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.89610 | 14.61005 | -1.28605 |
| y | 98.29011 | -95.80270 | 2.48742 |
| z | 51.11807 | -50.54669 | 0.57138 |
| μ [Debye] | 7.26423 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1729.24967891 | Eh |
| CPCM Dielectric | -0.01420231 | Eh |
| Nuclear Repulsion | 4046.08531749 | Eh |
| MP2 Energy | -1731.96282601 | Eh |
| Dispersion correction | -0.065071107 | Eh |
Report data
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