GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-16-t2-h2o/3j-iprjohnphos-16-t2-h2o-orcasp 3j-iprjohnphos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4472 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.032316 |
| Pd1 | C12 | 2.023190 |
| Pd1 | O2 | 2.191066 |
| Pd1 | P31 | 2.405438 |
| O2 | B4 | 1.399180 |
| O2 | H3 | 0.982077 |
| B4 | O6 | 1.377342 |
| B4 | O5 | 1.352833 |
| O5 | H29 | 1.012085 |
| O6 | H30 | 0.973442 |
| O7 | H8 | 0.978859 |
| O9 | H11 | 0.976133 |
| O9 | H10 | 1.013918 |
| C12 | C14 | 1.431857 |
| C12 | C13 | 1.392880 |
| C13 | C17 | 1.428654 |
| C13 | H24 | 1.101439 |
| C14 | C15 | 1.389273 |
| C14 | H22 | 1.103086 |
| C15 | H23 | 1.102410 |
| C15 | C16 | 1.424927 |
| C16 | C17 | 1.442960 |
| C16 | C21 | 1.425833 |
| C17 | C18 | 1.426932 |
| C18 | H27 | 1.101703 |
| C18 | C19 | 1.387138 |
| C19 | H28 | 1.100893 |
| C19 | C20 | 1.422010 |
| C20 | C21 | 1.387301 |
| C20 | H25 | 1.100676 |
| C21 | H26 | 1.101715 |
| P31 | C32 | 1.865046 |
| P31 | C53 | 1.880811 |
| P31 | C63 | 1.881055 |
| C32 | C33 | 1.426096 |
| C32 | C51 | 1.415148 |
| C33 | C34 | 1.490222 |
| C33 | C45 | 1.416234 |
| C34 | C43 | 1.412085 |
| C34 | C35 | 1.416907 |
| C35 | H36 | 1.101010 |
| C35 | C37 | 1.405724 |
| C37 | H38 | 1.100474 |
| C37 | C39 | 1.405609 |
| C39 | C41 | 1.401115 |
| C39 | H40 | 1.099790 |
| C41 | H42 | 1.099026 |
| C41 | C43 | 1.405750 |
| C43 | H44 | 1.097236 |
| C45 | C47 | 1.398063 |
| C45 | H46 | 1.100472 |
| C47 | C48 | 1.401454 |
| C47 | H50 | 1.100478 |
| C48 | C51 | 1.399923 |
| C48 | H49 | 1.100448 |
| C51 | H52 | 1.098146 |
| C53 | C59 | 1.533151 |
| C53 | H54 | 1.111184 |
| C53 | C55 | 1.533204 |
| C55 | H57 | 1.107613 |
| C55 | H58 | 1.107084 |
| C55 | H56 | 1.109905 |
| C59 | H61 | 1.107683 |
| C59 | H60 | 1.109690 |
| C59 | H62 | 1.108531 |
| C63 | C65 | 1.529137 |
| C63 | C69 | 1.531829 |
| C63 | H64 | 1.112387 |
| C65 | H66 | 1.108257 |
| C65 | H68 | 1.110422 |
| C65 | H67 | 1.108918 |
| C69 | H72 | 1.109743 |
| C69 | H71 | 1.107574 |
| C69 | H70 | 1.110735 |
Solvation input
| CPCM Dielectric | -0.01689173Eh |
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 | -1953.97915562 | Eh |
| Nuclear Repulsion | 4748.25365171 | Eh |
| Electronic Energy | -6702.23280733 | Eh |
| One Electron Energy | -12182.17634371 | Eh |
| Two Electron Energy | 5479.94353638 | Eh |
| Potential Energy | -3822.11430202 | Eh |
| Kinetic Energy | 1868.13514640 | Eh |
| Virial Ratio | 2.04595171 | |
| MP2 Energy | -1957.022962 | Eh |
| Dispersion correction | -0.069718099 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.90600 | 21.90227 | -2.00373 |
| y | -29.27428 | 27.68379 | -1.59049 |
| z | 10.76026 | -10.85240 | -0.09214 |
| μ [Debye] | 6.50674 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.97915562 | Eh |
| CPCM Dielectric | -0.01689173 | Eh |
| Nuclear Repulsion | 4748.25365171 | Eh |
| MP2 Energy | -1957.022962 | Eh |
| Dispersion correction | -0.069718099 | Eh |
Report data
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