GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-02-ts-rxt-c1 9b-cptjohnphos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/632 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.012962 |
| Pd1 | O2 | 2.133563 |
| Pd1 | P28 | 2.224017 |
| O2 | B5 | 1.565835 |
| O2 | H4 | 0.977275 |
| O3 | B5 | 1.438358 |
| O3 | H27 | 0.971872 |
| B5 | C9 | 1.643869 |
| B5 | O6 | 1.468699 |
| O6 | H26 | 0.974848 |
| O7 | H8 | 0.980630 |
| C9 | C11 | 1.435945 |
| C9 | C10 | 1.403553 |
| C10 | C14 | 1.429148 |
| C10 | H21 | 1.102963 |
| C11 | C12 | 1.383349 |
| C11 | H19 | 1.100945 |
| C12 | C13 | 1.429625 |
| C12 | H20 | 1.102201 |
| C13 | C14 | 1.442298 |
| C13 | C18 | 1.424221 |
| C14 | C15 | 1.425218 |
| C15 | C16 | 1.387991 |
| C15 | H24 | 1.101567 |
| C16 | H25 | 1.100661 |
| C16 | C17 | 1.420992 |
| C17 | C18 | 1.388923 |
| C17 | H22 | 1.100793 |
| C18 | H23 | 1.101664 |
| P28 | C29 | 1.857112 |
| P28 | C64 | 1.854773 |
| P28 | C50 | 1.864175 |
| C29 | C48 | 1.415240 |
| C29 | C30 | 1.420738 |
| C30 | C42 | 1.416096 |
| C30 | C31 | 1.488840 |
| C31 | C40 | 1.410415 |
| C31 | C32 | 1.414623 |
| C32 | C33 | 1.402912 |
| C32 | H39 | 1.100855 |
| C33 | C35 | 1.405232 |
| C33 | H34 | 1.100356 |
| C35 | C37 | 1.402399 |
| C35 | H36 | 1.100638 |
| C37 | C40 | 1.405025 |
| C37 | H38 | 1.098326 |
| C40 | H41 | 1.098847 |
| C42 | C44 | 1.397925 |
| C42 | H43 | 1.100409 |
| C44 | H45 | 1.100395 |
| C44 | C46 | 1.402217 |
| C46 | H47 | 1.100261 |
| C46 | C48 | 1.398725 |
| C48 | H49 | 1.100576 |
| C50 | C61 | 1.551324 |
| C50 | C52 | 1.563091 |
| C50 | H51 | 1.110868 |
| C52 | C54 | 1.540742 |
| C52 | H60 | 1.105146 |
| C52 | H53 | 1.109487 |
| C54 | H59 | 1.109048 |
| C54 | C56 | 1.533730 |
| C54 | H55 | 1.108587 |
| C56 | H57 | 1.112882 |
| C56 | H58 | 1.109015 |
| C56 | C61 | 1.534325 |
| C61 | H63 | 1.109515 |
| C61 | H62 | 1.106501 |
| C64 | C66 | 1.536678 |
| C64 | C75 | 1.547715 |
| C64 | H65 | 1.112338 |
| C66 | H67 | 1.107666 |
| C66 | H74 | 1.108462 |
| C66 | C68 | 1.536470 |
| C68 | H69 | 1.110671 |
| C68 | C70 | 1.549453 |
| C68 | H73 | 1.107903 |
| C70 | H72 | 1.107460 |
| C70 | H71 | 1.108168 |
| C70 | C75 | 1.555181 |
| C75 | H76 | 1.108357 |
| C75 | H77 | 1.111652 |
Solvation input
| CPCM Dielectric | -0.01798553Eh |
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 | -2032.02207516 | Eh |
| Nuclear Repulsion | 5405.49231838 | Eh |
| Electronic Energy | -7437.51439354 | Eh |
| One Electron Energy | -13597.24909905 | Eh |
| Two Electron Energy | 6159.73470551 | Eh |
| Potential Energy | -3977.84988716 | Eh |
| Kinetic Energy | 1945.82781200 | Eh |
| Virial Ratio | 2.04429696 | |
| MP2 Energy | -2035.24122885 | Eh |
| Dispersion correction | -0.078467509 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.38886 | -37.29031 | 2.09855 |
| y | 17.60313 | -15.56984 | 2.03329 |
| z | -74.60280 | 73.62558 | -0.97722 |
| μ [Debye] | 7.83151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.02207516 | Eh |
| CPCM Dielectric | -0.01798553 | Eh |
| Nuclear Repulsion | 5405.49231838 | Eh |
| MP2 Energy | -2035.24122885 | Eh |
| Dispersion correction | -0.078467509 | Eh |
Report data
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