GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-02-ts-rxt-c1/3h-ptbu3-02-ts-rxt-c1-orcasp 3h-ptbu3-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4662 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.007868 |
| Pd1 | P28 | 2.271706 |
| Pd1 | O2 | 2.114858 |
| O2 | B5 | 1.578959 |
| O2 | H4 | 0.977938 |
| O3 | B5 | 1.437159 |
| O3 | H27 | 0.971697 |
| B5 | C9 | 1.647402 |
| B5 | O6 | 1.456154 |
| O6 | H26 | 0.974501 |
| O7 | H8 | 0.981012 |
| C9 | C10 | 1.404719 |
| C9 | C11 | 1.436676 |
| C10 | H21 | 1.102392 |
| C10 | C14 | 1.430052 |
| C11 | C12 | 1.382098 |
| C11 | H19 | 1.100993 |
| C12 | C13 | 1.430594 |
| C12 | H20 | 1.102223 |
| C13 | C18 | 1.423319 |
| C13 | C14 | 1.441700 |
| C14 | C15 | 1.424606 |
| C15 | H24 | 1.101554 |
| C15 | C16 | 1.388642 |
| C16 | H25 | 1.100605 |
| C16 | C17 | 1.420276 |
| C17 | H22 | 1.100737 |
| C17 | C18 | 1.389470 |
| C18 | H23 | 1.101556 |
| P28 | C42 | 1.933545 |
| P28 | C29 | 1.932870 |
| P28 | C55 | 1.931139 |
| C29 | C34 | 1.541515 |
| C29 | C30 | 1.541444 |
| C29 | C38 | 1.539964 |
| C30 | H31 | 1.110114 |
| C30 | H32 | 1.104839 |
| C30 | H33 | 1.108161 |
| C34 | H37 | 1.101450 |
| C34 | H36 | 1.104704 |
| C34 | H35 | 1.110924 |
| C38 | H41 | 1.105960 |
| C38 | H40 | 1.104905 |
| C38 | H39 | 1.110985 |
| C42 | C43 | 1.548692 |
| C42 | C51 | 1.537926 |
| C42 | C47 | 1.538707 |
| C43 | H45 | 1.103007 |
| C43 | H46 | 1.109382 |
| C43 | H44 | 1.109249 |
| C47 | H49 | 1.109366 |
| C47 | H50 | 1.105157 |
| C47 | H48 | 1.103999 |
| C51 | H52 | 1.106025 |
| C51 | H53 | 1.105423 |
| C51 | H54 | 1.111127 |
| C55 | C64 | 1.538658 |
| C55 | C56 | 1.542076 |
| C55 | C60 | 1.544784 |
| C56 | H59 | 1.110760 |
| C56 | H58 | 1.105959 |
| C56 | H57 | 1.108757 |
| C60 | H63 | 1.103263 |
| C60 | H61 | 1.110888 |
| C60 | H62 | 1.107537 |
| C64 | H67 | 1.110905 |
| C64 | H65 | 1.105979 |
| C64 | H66 | 1.105968 |
Solvation input
| CPCM Dielectric | -0.01435159Eh |
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 | -1652.05185959 | Eh |
| Nuclear Repulsion | 3739.84495913 | Eh |
| Electronic Energy | -5391.89681872 | Eh |
| One Electron Energy | -9759.48178645 | Eh |
| Two Electron Energy | 4367.58496773 | Eh |
| Potential Energy | -3219.49463897 | Eh |
| Kinetic Energy | 1567.44277938 | Eh |
| Virial Ratio | 2.05397906 | |
| MP2 Energy | -1654.62514662 | Eh |
| Dispersion correction | -0.062985046 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.39067 | 21.13648 | 0.74581 |
| y | 100.21537 | -97.24710 | 2.96827 |
| z | -45.57603 | 45.00117 | -0.57486 |
| μ [Debye] | 7.91528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.05185959 | Eh |
| CPCM Dielectric | -0.01435159 | Eh |
| Nuclear Repulsion | 3739.84495913 | Eh |
| MP2 Energy | -1654.62514662 | Eh |
| Dispersion correction | -0.062985046 | Eh |
Report data
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