GENERAL INFO
| Title: | /3b-phjohnphos/3b-phjohnphos-02-ts-rxt-c1 3b-phjohnphos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1470 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.135341 |
| Pd1 | O7 | 2.029514 |
| Pd1 | P28 | 2.216291 |
| O2 | H4 | 0.976691 |
| O2 | B5 | 1.591153 |
| O3 | H27 | 0.971521 |
| O3 | B5 | 1.429910 |
| B5 | C9 | 1.649438 |
| B5 | O6 | 1.468751 |
| O6 | H26 | 0.975064 |
| O7 | H8 | 0.980048 |
| C9 | C11 | 1.436760 |
| C9 | C10 | 1.407735 |
| C10 | H21 | 1.102645 |
| C10 | C14 | 1.422088 |
| C11 | H19 | 1.099785 |
| C11 | C12 | 1.385271 |
| C12 | H20 | 1.101846 |
| C12 | C13 | 1.426431 |
| C13 | C18 | 1.424202 |
| C13 | C14 | 1.444170 |
| C14 | C15 | 1.427276 |
| C15 | H24 | 1.101590 |
| C15 | C16 | 1.386550 |
| C16 | H25 | 1.100776 |
| C16 | C17 | 1.421824 |
| C17 | C18 | 1.387862 |
| C17 | H22 | 1.100897 |
| C18 | H23 | 1.101427 |
| P28 | C29 | 1.843540 |
| P28 | C61 | 1.832873 |
| P28 | C50 | 1.829164 |
| C29 | C48 | 1.407953 |
| C29 | C30 | 1.422378 |
| C30 | C42 | 1.408972 |
| C30 | C31 | 1.490455 |
| C31 | C40 | 1.410882 |
| C31 | C32 | 1.411861 |
| C32 | C33 | 1.403559 |
| C32 | H39 | 1.101887 |
| C33 | C35 | 1.402708 |
| C33 | H34 | 1.100872 |
| C35 | H36 | 1.100846 |
| C35 | C37 | 1.405269 |
| C37 | C40 | 1.401260 |
| C37 | H38 | 1.100535 |
| C40 | H41 | 1.100560 |
| C42 | C44 | 1.402052 |
| C42 | H43 | 1.100637 |
| C44 | H45 | 1.100620 |
| C44 | C46 | 1.401789 |
| C46 | H47 | 1.100356 |
| C46 | C48 | 1.402175 |
| C48 | H49 | 1.099067 |
| C50 | C59 | 1.412843 |
| C50 | C51 | 1.407886 |
| C51 | C53 | 1.402974 |
| C51 | H52 | 1.099278 |
| C53 | C55 | 1.402703 |
| C53 | H54 | 1.100501 |
| C55 | C57 | 1.404517 |
| C55 | H56 | 1.099977 |
| C57 | C59 | 1.400568 |
| C57 | H58 | 1.099870 |
| C59 | H60 | 1.102232 |
| C61 | C70 | 1.411796 |
| C61 | C62 | 1.407864 |
| C62 | C64 | 1.403810 |
| C62 | H63 | 1.103006 |
| C64 | C66 | 1.402896 |
| C64 | H65 | 1.100527 |
| C66 | H67 | 1.100856 |
| C66 | C68 | 1.405537 |
| C68 | H69 | 1.100735 |
| C68 | C70 | 1.401549 |
| C70 | H71 | 1.101022 |
Solvation input
| CPCM Dielectric | -0.02029828Eh |
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 | -2103.27651180 | Eh |
| Nuclear Repulsion | 5537.74053198 | Eh |
| Electronic Energy | -7641.01704379 | Eh |
| One Electron Energy | -13958.35174208 | Eh |
| Two Electron Energy | 6317.33469829 | Eh |
| Potential Energy | -4120.03665191 | Eh |
| Kinetic Energy | 2016.76014011 | Eh |
| Virial Ratio | 2.04289869 | |
| MP2 Energy | -2106.56189557 | Eh |
| Dispersion correction | -0.079756349 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.38570 | 8.41419 | 0.02849 |
| y | 76.43174 | -74.24598 | 2.18575 |
| z | -83.59045 | 82.36044 | -1.23002 |
| μ [Debye] | 6.37544 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2103.2765118 | Eh |
| CPCM Dielectric | -0.02029828 | Eh |
| Nuclear Repulsion | 5537.74053198 | Eh |
| MP2 Energy | -2106.56189557 | Eh |
| Dispersion correction | -0.079756349 | Eh |
Report data
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